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MolPrint3D: Enhanced 3D Printing of Ball-and-Stick Molecular Models

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Center for Biomolecular Structure and Organization, Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742, United States
*E-mail: [email protected]
Cite this: J. Chem. Educ. 2018, 95, 1, 169–172
Publication Date (Web):November 17, 2017
https://doi.org/10.1021/acs.jchemed.7b00549
Copyright © 2017 The American Chemical Society and Division of Chemical Education, Inc.
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Abstract

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The increased availability of noncommercial 3D printers has provided instructors and students improved access to printing technology. However, printing complex ball-and-stick molecular structures faces distinct challenges, including the need for support structures that increase with molecular complexity. MolPrint3D is a software add-on for the Blender 3D modeling package that enhances the printability of ball-and-stick molecular models by allowing the user to selectively split molecules into fragments. MolPrint3D adds pins to the bond and holes in the atom at selected junction points to allow the fragments to be printed independently and assembled. This approach significantly minimizes the number of support structures needed and enables the construction of large macromolecular structures as ball-and-stick models. The MolPrint3D pipeline is described, and several examples demonstrate how improved printability can provide new tools for enhancing student interaction with 3D models.

This publication is licensed for personal use by The American Chemical Society.

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Introduction

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Chemistry, in nearly all of its disciplines, is based fundamentally on the spatial arrangement of atoms in three-dimensional (3D) space. For the chemistry student, appreciating these 3D arrangements is a vital step in understanding core concepts, including molecular symmetry in inorganic complexes, stereochemistry and chirality in organic compounds, and the relationship of polymerized monomers in biomacromolecular structures. Interacting directly with physical 3D models has been shown to provide significant educational enhancements. (1) However, most chemistry classrooms are still largely dependent on 2D images or graphical representations of 3D structures.
3D printing has begun to find its way into chemistry education for a wide range of topics. (2-16) One of the significant barriers to more widespread adoption resides in the ease of printing 3D models on readily available technology at a scale that can reach whole classrooms. Several workflows for creating 3D-printable ball-and-stick molecular models have been described, (17-21) but in most instances these are geared toward higher-end commercial printers that are generally found only in designated manufacturing facilities. The reduction in cost and subsequent increased availability of “hobbyist” fused filament fabrication (FFF) 3D printers have led to a significant expansion in the capability of individuals—including students and instructors—to create and interact with 3D objects. A significant challenge of printing ball-and-stick molecular structures with FFF printers is that layer-based addition requires the use of support structures. The number of supports correlates with the complexity of the molecular structure in 3D space, leading to increased material consumption and significant postprinting processing that in some cases can make the entire process intractable. (2)
MolPrint3D is a software tool for splitting ball-and-stick molecular models into smaller fragments to enhance their 3D printability. MolPrint3D is a free, open-source (22) add-on for the freely available 3D modeling program Blender. (23) Using the standard Blender interface, MolPrint3D allows the user to select junction points between individual bonds (cylinders) and atoms (spheres) to establish independent object groups for 3D printing. The software adds a “pin” to the bond and “hole” in the atom at the junction to allow the objects to be connected after they have been printed. This allows the parts to be positioned and oriented independently on the printer build plate, which can significantly minimize the number of support structures needed to effectively print the entire structure. MolPrint3D also provides automated and interactive tools to help orient models on the printer build plate, support for multicolor ball-and-stick models, strut generation, and tools for manipulating space-filling CPK models for multicolor printing. By enhancing the printability of molecular structures, large numbers of models can be printed in parallel, ultimately allowing wider distribution of physical models to aid in chemistry education.

MolPrint3D Workflow

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The following steps describe the basic workflow of MolPrint3D. Figure 1 provides an overview of these main steps using an example molecule. Installation instructions and links to example videos are provided in the Supporting Information. Figure S1 shows the MolPrint Toolbar, where the user initiates each of these steps.

Figure 1

Figure 1. MolPrint3D workflow. An idealized model of adenosine triphosphate is shown at the various steps in the MolPrint3D workflow. The imported VRML model (first panel) is grouped into three separate objects corresponding to the nucleobase, ribose, and triphosphate by selecting the appropriate adjacent atoms and bonds (black arrows, second panel). Each group is automatically uniquely colored. The pinned and joined model is separated to see the pins (red arrows, third panel). Finally, the models are floored (last panel) to provide an optimal orientation for sitting on the printer build plate that minimizes the need for support structures.

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Import/Cleanup

MolPrint3D uses Virtual Reality Modeling Language (VRML) scene files. These files can be generated by a variety of molecular visualization software packages, including freely available programs such as PyMol, (24) UCSF Chimera, (25) and Jmol. (26) VRML scenes are imported through the MolPrint Toolbar and allow the user to set the number of vertices each primitive object in the scene will have. High primitive divisions enhance the final models’ appearance at the expense of operation speed and final file size (Figure S3). Following import, the scene is “cleaned” to remove any unnecessary objects associated with VRML scenes.

Group Selection

MolPrint3D generates an interaction list between atom and bond objects in the cleaning step to allow group selections. Selecting an interacting atom and bond pair denotes a junction. When a junction interrupts interactions between contiguous atom/bond objects, a new group is defined. By default, each group is colored differently in the Blender 3D view screen to provide immediate visual feedback during the grouping process.
Automated tools for group selection are geared toward macromolecular structures. Cylinder objects below a user-defined threshold can be recognized as coordination/hydrogen bonds. These bonds and the associated atoms may be selected with the Select H-bonds button. For nucleic acid models, selection of glycosidic (C1′–N1/N9) and phosphate–O3′ linkages are predefined. For proteins, linkages between backbone α-carbons and carbonyls can be automatically selected. These automated selections are dependent on the defined sphere radius for each atom type. Because scaling of van der Waals radii varies slightly among software visualization packages, radii for different atom types can be defined in the Atom/Bond Preferences subtab.

Pinning/Joining

Following group selection, pinning creates the pin and hole structures in the defined junctions and simultaneously unionizes the objects in each group to create a fully manifold (“watertight”) mesh object. Cylindrical pins are used by default, but this can be adjusted using the Pin Sides integer parameter. Cylindrical pins allow rotation around the junction point, while triangular or rectangular pins can be used to limit the number of possible assembly orientations. The pin-to-bond size ratio can be set independently for covalent junctions and hydrogen-bond junctions when thinner or thicker pins are desired.

Flooring and Export

Flooring rotates the final pinned models to find an optimal orientation to sit on the printer build plate (orthogonal to the z axis in the Blender 3D view). In many instances this can be automated for all of the objects in the scene using the Floor All button. Selective Floor allows user interaction to pick one or more faces of the convex hull object in Blender Edit Mode to direct the face normal (or average normal if multiple faces are selected) onto the printer build plate. Finally, models can be exported as stereolithography (*.stl) files that are ready for scaling and printing.

Examples

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Disubstituted Cyclohexanes

As part of a planned lesson introducing chair flipping of dimethylcyclohexanes, atomic models of equatorial and axial conformers of trans-1,2-dimethylcyclohexane were rendered as ball-and-stick models in PyMol and exported as VRML scenes. To demonstrate the different ways these models could be split, the axial conformer was pinned at the methyl carbon substituents, while the equatorial conformer was pinned at the carbon 1 and carbon 2 positions (Figure 2A). The resulting models were scaled and printed on a typical FFF printer (Hictop Prusa i3) using polylactide (PLA) filament at 0.2 mm layer height with three exterior shell layers and 50% infill (Figure 2B).

Figure 2

Figure 2. 1,2-Dimethylcyclohexanes. (a) The axial (blue, yellow, violet) and equatorial (green, gray, pink) conformers were split at the substituent groups. The left panel shows the processed models before the floor operation, and the right panel shows the models after flooring. The z axis is orthogonal to the printer build plate. (b) Complete printed models. The left panel shows the six independent objects that were printed, and the right panel shows the final assembled models, which have dimensions of ∼50 mm × 48 mm × 31 mm. The approximate total build time for both models at 60 mm/s and 0.2 mm layer height was 65 min.

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These models parallel the use of molecular model kits that have been used extensively in organic chemistry teaching but offer several advantages. First, the students do not need to obtain their own model kits, which can be a burden in some cases. Further, they do not need to bring multipiece model kits to the classroom in order to follow along. Finally, the students’ attention can be focused on particular details of the molecular model that coincide with the lesson plan. In this simple example, students can easily manipulate the model to view it as a Newman projection, visualize the dihedral angles at the substituted positions, and determine the number of gauche butane interactions in the different conformers that contribute to the relative stability of the two conformers. Different substituent groups can easily be exchanged if desired, and the cylindrical pins and holes allow rotation around the bonds, enabling the students to find positions of higher or lower steric strain.
Importantly, the ability to print many models in a single build run at a reasonable price expands the options for using such models in a classroom setting. The cost of each model is estimated at ∼$0.22 on the basis of consumed filament (assuming a cost of $25.00 per kilogram). This affordability makes it feasible to print several different disubstituted cyclohexanes (e.g., cis- and trans-1,2- and -1,3-dimethylcyclohexane in the axial and equatorial conformations) for each student as physical models that they can interact with and compare during the lecture. When feasible, students could also keep the models to assist as study aids.

Biomacromolecules

Previous examples of 3D printing of biomolecules for educational purposes have been largely restricted to space-filling and surface representations. (7, 20) Space-filling models or molecular surfaces can provide important insights into some macromolecular features but can lose other important details available in ball-and-stick models. The utility of MolPrint3D for printing macromolecular structures is illustrated with an idealized B-form DNA of 10 base pairs created in Coot, (27) represented in Chimera, and processed through the MolPrint3D pipeline. Though it may be possible to print this model as a single object, the final object size would be limited by the printer build plate size, and the number of support structures needed would make postprocessing extremely arduous if not impossible (Figure S4). The MolPrint3D pipeline was used with automated group selection features to split each base pair of the model into independent nucleobase pairs (connected by hydrogen bonds) by selecting all glycosidic bonds and to split sugar–phosphate backbone segments by selecting all phosphates (Figure S5). Because the starting model is idealized, the processed model contains only six unique segments: the backbones of each nucleotide type are subtly different, leading to four models and the two base pairs. However, these automated tools can be used to split even complex models that contain many unique segments, including the ∼27 kDa structure of yeast tRNAPhe (Figure S6).
To recreate a segment of the B-DNA duplex, 20 backbone segments and 10 base pairs (five of each type) were printed on FFF printers (Hictop Prusa i3 and FlashForge Creator Pro) in several PLA colors at 0.2 mm layer height with three external shell layers and 50% infill (Figure 3A). These base pair units were assembled into a B-DNA model (Figure 3B). This model provides a number of features that would not be as readily observable in surface or space-filling representations, including the atoms presented in the major and minor grooves, the pseudodyad symmetry, and nucleobase stacking interactions (Figure 3C).

Figure 3

Figure 3. DNA duplex. (a) The six unique models processed from an idealized B-DNA 10-mer duplex. Backbone models are printed in gray; the G–C nucleobase pair is printed in green and the A–T nucleobase pair in blue. The assembled DNA duplex of 10 base pairs is shown (b) perpendicular and (c) parallel to the helical axis. The final assembled model dimensions are 26 cm × 15 cm × 15 cm. The approximate total build time per base pair at 60 mm/s print speed and 0.2 mm layer height was 94 min.

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As part of an existing course focused on nucleic acids, these models, along with equivalent A-form DNA models, were used as part of an examination. For a class of 50 students, 25 A-DNA and 25 B-DNA base pairs were distributed to the students with their exams. Using the models, the students had to answer questions on the exam that asked them to identify the sugar pucker, base pair identity, and backbone conformation. After the exam, the students were encouraged to put their models together into larger duplexes to help understand how local conformation differences lead to different macromolecular conformations. The MolPrint3D pipeline can be used in a similar manner to create models that help students explore amino acids. (28)

Conclusions

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The MolPrint3D pipeline provides a rapid and intuitive way to simplify molecular ball-and-stick models for 3D printing. Splitting models into smaller segments that can be readily assembled after printing allows for cost reduction by eliminating the need for extensive support structures and improves the ability to print many models in a single printer run. These enhancements will dramatically improve the ability of instructors to print molecular models for whole classrooms and ultimately provide new tools for students to understand important chemistry concepts.

Supporting Information

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The Supporting Information is available on the ACS Publications website at DOI: 10.1021/acs.jchemed.7b00549.

  • Installation and usage instructions and Figures S1–S6 (PDF)

Terms & Conditions

Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.

Author Information

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  • Corresponding Author
    • Notes
      The author declares no competing financial interest.

    Acknowledgment

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    P.J.P. acknowledges funding support from NSF (DMR1149665).

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      User-Friendly 3D Printed Colorimeter Models for Student Exploration of Instrument Design and Performance
      Porter, Lon A.; Washer, Benjamin M.; Hakim, Mazin H.; Dallinger, Richard F.
      Journal of Chemical Education (2016), 93 (7), 1305-1309CODEN: JCEDA8; ISSN:0021-9584. (American Chemical Society and Division of Chemical Education, Inc.)
      A user-friendly set of computer-aided design (CAD) models and stereolithog. (STL) files is reported for the prodn. of simple and inexpensive 3D printed colorimeters. The designs shared here allow educators to provide active learners with tools for constructing instruments in activities aimed at exploring the technol. and fundamental principles related to quant. anal. While previous efforts focused on fabricating inexpensive instruments from building blocks and other household items, 3D printing transcends the limitations of conventional tooling. The digital models described here are flexible in design, printed quickly, and each requires less than a dollar's worth of plastic filament. These designs are compatible with simple CAD software, such as Inventor Professional and Tinkercad, commonly available to educators and students. With the use of programs of this type, CAD files are easily modified in order to produce customized models for exploring a variety of concepts inaccessible to more conventional instruments. Developed with novice 3D printer users in mind, comprehensive slicer settings are provided to assist educators in obtaining reliable results. Once printed, the resulting colorimeter instruments perform very well when compared to com. available spectrophotometers.
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      Visible absorbance spectroscopy is a widely used tool in chem., biochem., and medical labs. The theory and methods of absorbance spectroscopy are typically introduced in upper division undergraduate chem. courses, but could be introduced earlier with the right curriculum and instrumentation. A major challenge in teaching spectroscopy is gaining access to lab. equipment, which can be expensive. Even common educational spectrophotometers still carry a substantial cost and have the disadvantage of being inherently closed designs. We report on a 3D-printable smartphone spectrophotometer that is very inexpensive to build, yet retains the functionality and anal. accuracy necessary to teach concepts like the Beer-Lambert Law. The optical components are arranged in an intuitive, accessible way so that students can see each relevant part and expt. with the parameters. Here, we describe the device and provide exercises to teach different concepts in anal. spectrophotometry.
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      In order to provide students with the training required to meet the substantial and diverse challenges of the 21st Century, effective programs in engineering, science, and technol. must continue to take the lead in developing high-impact educational practices. Over the past year, faculty across several departments collaborated in the establishment of a campus 3D printing and fabrication center. This facility was founded to offer opportunities for exploring innovative active learning strategies in order to enhance the lives of Wabash College students and serve as a model to other institutions of higher education. This campus resource provides the infrastructure that will empower faculty and staff to explore diverse and meaningful cross-disciplinary collaborations related to teaching and learning across campus. New initiatives include the development of courses on design and fabrication, collaborative cross-disciplinary projects that bridge courses in the arts and sciences, 3D printing and fabrication-based undergraduate research internships, and entrepreneurial collaborations with local industry. These innovative approaches are meant to open the door to greater active learning experiences that empower and prep. students for creative and practical problem solving. Furthermore, service learning projects, community-based opportunities, and global outreach initiatives provide students with a sense of social responsibility, ethical awareness, leadership, and teamwork. This paper shares initial successes of this effort and goals for future enrichment of student learning.
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      3D Printing of Molecular Models with Calculated Geometries and p Orbital Isosurfaces
      Carroll, Felix A.; Blauch, David N.
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      3D printing was used to prep. models of the calcd. geometries of unsatd. org. structures. Incorporation of p orbital isosurfaces into the models enables students in introductory org. chem. courses to have hands-on experience with the concept of orbital alignment in strained and unstrained π systems.
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      Teaching the Operating Principles of a Diffraction Grating Using a 3D-Printable Demonstration Kit
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      The principles which a diffraction grating provides for the dispersion of optical radiation, as employed in most monochromators, are often not easily embraced by anal. chem. students. To this end, a 3D-printable demonstration kit has been created with the aim to more clearly demonstrate the concepts of diffraction and interference based wavelength selection. The kit consists of 3D-printable sinusoidal waves of various wavelengths and a platform on which angles at which constructive interference occurs may be recorded. The conceptual demonstration of diffraction grating operation is complemented by a real expt. done on the same platform, using a section of a DVD as a dispersive element and laser pointer light sources. Given the widespread availability of 3D-printers and use of low cost components, this demonstration is not limited to instructors, but can also be printed and used by the students themselves.
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      >> More from SciFinder ®
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      Figure 1

      Figure 1. MolPrint3D workflow. An idealized model of adenosine triphosphate is shown at the various steps in the MolPrint3D workflow. The imported VRML model (first panel) is grouped into three separate objects corresponding to the nucleobase, ribose, and triphosphate by selecting the appropriate adjacent atoms and bonds (black arrows, second panel). Each group is automatically uniquely colored. The pinned and joined model is separated to see the pins (red arrows, third panel). Finally, the models are floored (last panel) to provide an optimal orientation for sitting on the printer build plate that minimizes the need for support structures.

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      Figure 2

      Figure 2. 1,2-Dimethylcyclohexanes. (a) The axial (blue, yellow, violet) and equatorial (green, gray, pink) conformers were split at the substituent groups. The left panel shows the processed models before the floor operation, and the right panel shows the models after flooring. The z axis is orthogonal to the printer build plate. (b) Complete printed models. The left panel shows the six independent objects that were printed, and the right panel shows the final assembled models, which have dimensions of ∼50 mm × 48 mm × 31 mm. The approximate total build time for both models at 60 mm/s and 0.2 mm layer height was 65 min.

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      Figure 3

      Figure 3. DNA duplex. (a) The six unique models processed from an idealized B-DNA 10-mer duplex. Backbone models are printed in gray; the G–C nucleobase pair is printed in green and the A–T nucleobase pair in blue. The assembled DNA duplex of 10 base pairs is shown (b) perpendicular and (c) parallel to the helical axis. The final assembled model dimensions are 26 cm × 15 cm × 15 cm. The approximate total build time per base pair at 60 mm/s print speed and 0.2 mm layer height was 94 min.

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    • References

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      This article references 28 other publications.

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        https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2cXnsFSks7k%253D&md5=ed59454d767ad343e1f447d78fd8ee46
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        Orbital theory provides a powerful tool for rationalizing and understanding many phenomena in chem. In most introductory chem. courses, students are introduced to at. and MOs in the form of two-dimensional drawings. In this work, we describe a general method for producing 3D printing files of orbital models that can be employed with most popular software packages for performing electronic structure calcns. and mol. visualization. Methods for producing both solid and mesh orbitals are provided, including pointers for producing a model that is both informative and structurally sound. Finally, numerous examples of various systems of interest in phys. org. chem. are provided in the .stl format for 3D printing, as well as a fully illustrated tutorial for the process.
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        Both virtual and printed 3D crystal models can help students and teachers deal with chem. education topics such as symmetry and point groups. In the present paper, two freely downloadable tools (interactive PDF files and a mobile app) are presented as examples of the application of 3D design to study point-symmetry. The use of 3D printing to produce tangible crystal models is also explored. A series of dissection puzzles that will be esp. useful for teaching crystallog. concepts such as asym. unit and general/special positions is presented. Educators are encouraged to use the presented tools in their classes, and we expect our work to inspire other college educators to design and share similar tools.
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        Teaching fundamental phys. chem. concepts such as the potential energy surface, transition state, and reaction path is a challenging task. The traditionally used oversimplified 2D representation of potential and free energy surfaces makes this task even more difficult and often confuses students. We show how this 2D representation can be expanded to more realistic potential and free energy surfaces by creating surface models using 3D printing technol. The printed models include potential energy surfaces for the hydrogen exchange reaction and for rotations of Me groups in 1-fluoro-2-methylpropene calcd. using quantum chem. methods. We also present several model surfaces created from anal. functions of two variables. These models include a free energy surface for protein folding, and potential energy surfaces for a linear triat. mol. and surface adsorption, as well as simple double min., quadruple min., and parabolic surfaces. We discuss how these 3D models can be used in teaching different chem. kinetics, dynamics, and vibrational spectroscopy concepts including the potential energy surface, transition state, min. energy reaction path, reaction trajectory, harmonic frequency, and anharmonicity.
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        An upper-division undergraduate lab. expt. is described that explores the structure/function relationship of protein domains, namely leucine zippers, through a mol. graphics computer program and phys. models fabricated by 3D printing. By generating solvent accessible surfaces and color-coding hydrophobic, basic, and acidic amino acid residues, students are able to visualize noncovalent interactions that are important in protein folding and protein-protein interactions.
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        Introductory materials science and engineering courses universally include the study of crystal structure and unit cells, which are by their nature highly visual 3D concepts. Traditionally, such topics are explored with 2D drawings or perhaps a limited set of difficult-to-construct 3D models. The rise of 3D printing, coupled with the wealth of freely available crystallog. data online, offers an elegant soln. to materials science visualization problems. Here, we report a concise and up-to-date method to easily and rapidly transform actual crystallog. files to 3D models of diverse unit cells for use as instructional aids.
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        https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2MXhsVygsrzL&md5=45516a6cfaaee5d520d10c29ce35dbaf
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        Smiar, K.; Mendez, J. D. Creating and Using Interactive, 3D-Printed Models to Improve Student Comprehension of the Bohr Model of the Atom, Bond Polarity, and Hybridization J. Chem. Educ. 2016, 93 (9) 1591– 1594 DOI: 10.1021/acs.jchemed.6b00297
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        Smiar, Karen; Mendez, J. D.
        Journal of Chemical Education (2016), 93 (9), 1591-1594CODEN: JCEDA8; ISSN:0021-9584. (American Chemical Society and Division of Chemical Education, Inc.)
        Mol. model kits have been used in chem. classrooms for decades but have seen very little recent innovation. Using 3D printing, three sets of phys. models were created for a first semester, introductory chem. course. Students manipulated these interactive models during class activities as a supplement to existing teaching tools for learning typically difficult concepts that currently lack phys. models: the Bohr model of the atom, bond polarity, and hybridization. The results from student surveys show that these easy-to-produce models have a pos. impact on students' perceptions of learning.
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        https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC28XhtFamu77J&md5=796e4ec72e09ac887276ab9ca8b81a39
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        Dean, N. L.; Ewan, C.; McIndoe, J. S. Applying Hand-Held 3D Printing Technology to the Teaching of VSEPR Theory J. Chem. Educ. 2016, 93 (9) 1660– 1662 DOI: 10.1021/acs.jchemed.6b00186
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        Applying Hand-Held 3D Printing Technology to the Teaching of VSEPR Theory
        Dean, Natalie L.; Ewan, Corrina; McIndoe, J. Scott
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        The use of hand-held 3D printing technol. provides a unique and engaging approach to learning VSEPR theory by enabling students to draw three-dimensional depictions of different mol. geometries, giving them an appreciation of the shapes of the building blocks of complex mol. structures. Students are provided with 3D printing pens and two-dimensional templates which allows them to construct three-dimensional ABS models of the basic VSEPR shapes. We found that the learning curve assocd. with manipulating the pen accurately and the time required to draw a structure is sufficiently high that this exercise would need to be limited in a lab. setting to students each being tasked with drawing a different mol.; however, in the correct setting, hand-held 3D printing pens are a potentially powerful tool for the teaching of VSEPR theory.
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        Do-It-Yourself: 3D Models of Hydrogenic Orbitals through 3D Printing
        Griffith, Kaitlyn M.; de Cataldo, Riccardo; Fogarty, Keir H.
        Journal of Chemical Education (2016), 93 (9), 1586-1590CODEN: JCEDA8; ISSN:0021-9584. (American Chemical Society and Division of Chemical Education, Inc.)
        Introductory chem. students often have difficulty visualizing the 3-dimensional shapes of the hydrogenic electron orbitals without the aid of phys. 3D models. Unfortunately, com. available models can be quite expensive. 3D printing offers a soln. for producing models of hydrogenic orbitals. 3D printing technol. is widely available, and the cost of 3D printing "inks" is relatively low. Creation of models requires graphing electron orbital probability distributions in spherical coordinates and exporting as stereolithog. (.stl) files (a common format for 3D printing). There is both freeware (CalcPlot3D), and license-requiring (Matlab, Mathematica, Maple) software capable of plotting orbital equations and exporting in the required format. The process of creating the orbitals is relatively simple, and the 3D printing methodol. is cost-effective.
        >> More from SciFinder ®
        https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC28XhtFWgsL%252FJ&md5=930b03bcc852db06a33d82e0b69e7be0
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        Porter, L. A.; Washer, B. M.; Hakim, M. H.; Dallinger, R. F. User-Friendly 3D Printed Colorimeter Models for Student Exploration of Instrument Design and Performance J. Chem. Educ. 2016, 93 (7) 1305– 1309 DOI: 10.1021/acs.jchemed.6b00041
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        Porter, Lon A.; Washer, Benjamin M.; Hakim, Mazin H.; Dallinger, Richard F.
        Journal of Chemical Education (2016), 93 (7), 1305-1309CODEN: JCEDA8; ISSN:0021-9584. (American Chemical Society and Division of Chemical Education, Inc.)
        A user-friendly set of computer-aided design (CAD) models and stereolithog. (STL) files is reported for the prodn. of simple and inexpensive 3D printed colorimeters. The designs shared here allow educators to provide active learners with tools for constructing instruments in activities aimed at exploring the technol. and fundamental principles related to quant. anal. While previous efforts focused on fabricating inexpensive instruments from building blocks and other household items, 3D printing transcends the limitations of conventional tooling. The digital models described here are flexible in design, printed quickly, and each requires less than a dollar's worth of plastic filament. These designs are compatible with simple CAD software, such as Inventor Professional and Tinkercad, commonly available to educators and students. With the use of programs of this type, CAD files are easily modified in order to produce customized models for exploring a variety of concepts inaccessible to more conventional instruments. Developed with novice 3D printer users in mind, comprehensive slicer settings are provided to assist educators in obtaining reliable results. Once printed, the resulting colorimeter instruments perform very well when compared to com. available spectrophotometers.
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        https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC28XmtVelsrw%253D&md5=d929e3a55ebd2800ce91fef608a0044f
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        Grasse, E. K.; Torcasio, M. H.; Smith, A. W. Teaching UV–Vis Spectroscopy with a 3D-Printable Smartphone Spectrophotometer J. Chem. Educ. 2016, 93 (1) 146– 151 DOI: 10.1021/acs.jchemed.5b00654
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        Teaching UV-Vis Spectroscopy with a 3D-Printable Smartphone Spectrophotometer
        Grasse, Elise K.; Torcasio, Morgan H.; Smith, Adam W.
        Journal of Chemical Education (2016), 93 (1), 146-151CODEN: JCEDA8; ISSN:0021-9584. (American Chemical Society and Division of Chemical Education, Inc.)
        Visible absorbance spectroscopy is a widely used tool in chem., biochem., and medical labs. The theory and methods of absorbance spectroscopy are typically introduced in upper division undergraduate chem. courses, but could be introduced earlier with the right curriculum and instrumentation. A major challenge in teaching spectroscopy is gaining access to lab. equipment, which can be expensive. Even common educational spectrophotometers still carry a substantial cost and have the disadvantage of being inherently closed designs. We report on a 3D-printable smartphone spectrophotometer that is very inexpensive to build, yet retains the functionality and anal. accuracy necessary to teach concepts like the Beer-Lambert Law. The optical components are arranged in an intuitive, accessible way so that students can see each relevant part and expt. with the parameters. Here, we describe the device and provide exercises to teach different concepts in anal. spectrophotometry.
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        In order to provide students with the training required to meet the substantial and diverse challenges of the 21st Century, effective programs in engineering, science, and technol. must continue to take the lead in developing high-impact educational practices. Over the past year, faculty across several departments collaborated in the establishment of a campus 3D printing and fabrication center. This facility was founded to offer opportunities for exploring innovative active learning strategies in order to enhance the lives of Wabash College students and serve as a model to other institutions of higher education. This campus resource provides the infrastructure that will empower faculty and staff to explore diverse and meaningful cross-disciplinary collaborations related to teaching and learning across campus. New initiatives include the development of courses on design and fabrication, collaborative cross-disciplinary projects that bridge courses in the arts and sciences, 3D printing and fabrication-based undergraduate research internships, and entrepreneurial collaborations with local industry. These innovative approaches are meant to open the door to greater active learning experiences that empower and prep. students for creative and practical problem solving. Furthermore, service learning projects, community-based opportunities, and global outreach initiatives provide students with a sense of social responsibility, ethical awareness, leadership, and teamwork. This paper shares initial successes of this effort and goals for future enrichment of student learning.
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        Carroll, F. A.; Blauch, D. N. 3D Printing of Molecular Models with Calculated Geometries and p Orbital Isosurfaces J. Chem. Educ. 2017, 94 (7) 886– 891 DOI: 10.1021/acs.jchemed.6b00933
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        3D Printing of Molecular Models with Calculated Geometries and p Orbital Isosurfaces
        Carroll, Felix A.; Blauch, David N.
        Journal of Chemical Education (2017), 94 (7), 886-891CODEN: JCEDA8; ISSN:0021-9584. (American Chemical Society and Division of Chemical Education, Inc.)
        3D printing was used to prep. models of the calcd. geometries of unsatd. org. structures. Incorporation of p orbital isosurfaces into the models enables students in introductory org. chem. courses to have hands-on experience with the concept of orbital alignment in strained and unstrained π systems.
        >> More from SciFinder ®
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        Piunno, P. A. E. Teaching the Operating Principles of a Diffraction Grating Using a 3D-Printable Demonstration Kit J. Chem. Educ. 2017, 94 (5) 615– 620 DOI: 10.1021/acs.jchemed.6b00906
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        Piunno, Paul A. E.
        Journal of Chemical Education (2017), 94 (5), 615-620CODEN: JCEDA8; ISSN:0021-9584. (American Chemical Society and Division of Chemical Education, Inc.)
        The principles which a diffraction grating provides for the dispersion of optical radiation, as employed in most monochromators, are often not easily embraced by anal. chem. students. To this end, a 3D-printable demonstration kit has been created with the aim to more clearly demonstrate the concepts of diffraction and interference based wavelength selection. The kit consists of 3D-printable sinusoidal waves of various wavelengths and a platform on which angles at which constructive interference occurs may be recorded. The conceptual demonstration of diffraction grating operation is complemented by a real expt. done on the same platform, using a section of a DVD as a dispersive element and laser pointer light sources. Given the widespread availability of 3D-printers and use of low cost components, this demonstration is not limited to instructors, but can also be printed and used by the students themselves.
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        We present a simple procedure for the conversion of Crystallog. Information Files (CIFs) into Virtual Reality Modeling Language (VRML2, .wrl) files, which can be used as input files for three-dimensional (3D) printing. This procedure permits facile prodn. of customized full-color 3D models of X-ray crystal structures of segments of extended structures, including metal-org. frameworks (MOFs) as well as small mols. The method uses freely available software that runs under Microsoft Windows, MacOSX and Linux operating systems.
        >> More from SciFinder ®
        https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2cXpsVSjsb4%253D&md5=1ccfda719c91f35cbdc6cfa4745fc9f1
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        Powder Diffraction (2014), 29 (S2), S42-S47CODEN: PODIE2; ISSN:0885-7156. (Cambridge University Press)
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        >> More from SciFinder ®
        https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2cXitFWiu7fM&md5=e8441a1774df8524baba12236bf082ee
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        Rossi, S.; Benaglia, M.; Brenna, D.; Porta, R.; Orlandi, M. Three Dimensional (3D) Printing: A Straightforward, User-Friendly Protocol To Convert Virtual Chemical Models to Real-Life Objects J. Chem. Educ. 2015, 92 (8) 1398– 1401 DOI: 10.1021/acs.jchemed.5b00168
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        A simple procedure to convert protein data bank files (.pdb) into a stereolithog. file (.stl) using VMD software (Virtual Mol. Dynamic) is reported. This tutorial allows generating, with a very simple protocol, three-dimensional customized structures that can be printed by a low-cost 3D-printer, and used for teaching chem. education topics. With the use of the free licensed and multiplatform software, colored input geometries can be obtained by a simple-click modification procedure in order to generate .obj and .mtl files. An easy protocol to create personal .pdb files for 3D-printing technol. is also reported.
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        https://chemport.cas.org/services/resolver?origin=ACS&resolution=options&coi=1%3ACAS%3A528%3ADC%252BC2MXht1Ciur%252FK&md5=e3b5540654562e1f46b27e1afa8696bb
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        Use of color 3D printers as a visualization tool is described in this paper. Starting from any file depicting a chem. structure, multicolor 3D printed chem. structures can be produced. Most structures were printed in hours, making the entire process from file prepn. to tangible model quickly achievable. Chem. structure examples are showcased from org. chem., organometallic chem., and biochem. This paper presents a method of producing multicolor chem. and biochem. tangible models using Chimera and Magics mol. visualization and 3D printing software.
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        Communicating science is hard. This is particularly true for a lot of structural science concepts which are inherently three dimensional in nature such as mol. geometry, symmetry, intermol. interactions and the packing of crystal structures. One of the most effective ways to get around this difficulty is to use phys. 3D models for communication, whether it is in an outreach setting, through classroom education or even presenting research results at a conference. Recent studies have shown how to generate instruction files to 3D print exptl. accurate models. Here we present for the first time how scientists can do this from any std. structural model file (incl. MOL2, XYZ, SDF, PDB, CIF, RES) easily using the well-known, freely available structure visualisation program, Mercury.
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