Immersive Interactive Quantum Mechanics for Teaching and Learning Chemistry
IImmersive Interactive Quantum
Mechanics for Teaching and LearningChemistry
Thomas Weymuth a, and Markus Reiher a, a Laboratory of Physical Chemistry, ETH Zurich,Vladimir-Prelog-Weg 2, 8093 Zurich, SwitzerlandNovember 06, 2020
Abstract
The impossibility of experiencing the molecular world with our senses hampers teachingand understanding chemistry because very abstract concepts (such as atoms, chemicalbonds, molecular structure, reactivity) are required for this process. Virtual reality, espe-cially when based on explicit physical modeling (potentially in real time), offers a solutionto this dilemma. Chemistry teaching can make use of advanced technologies such asvirtual-reality frameworks and haptic devices. We show how an immersive learning set-ting could be applied to help students understand the core concepts of typical chemicalreactions by offering a much more intuitive approach than traditional learning settings.Our setting relies on an interactive exploration and manipulation of a chemical system; thissystem is simulated in real-time with quantum chemical methods, and therefore, behavesin a physically meaningful way.
Keywords:
Haptic Devices, Interactive Quantum Mechanics, Real-Time Quantum Chem-istry, Virtual Reality ORCID: 0000-0001-7102-7022 Corresponding author; e-mail: [email protected]; ORCID: 0000-0002-9508-1565 a r X i v : . [ phy s i c s . e d - ph ] N ov Introduction
To understand chemistry, students in schools and at universities are exposed tohighly abstract ideas and concepts about a tiny molecular world that is elusive toour senses. In fact, it is this inaccessibility of the molecular world that sets chem-istry apart from neighboring disciplines such as physics and biology: we understandmacroscopic observations of chemical reactions (such as color changes) solely interms of a dance of atoms at the nanometer scale in the molecular program.Chemical concepts are introduced and explained by following either an abstractmathematical approach or by a sequence of examples. Whereas the former requiresa good understanding of mathematical ideas combined with imaginative capabili-ties, the latter approach is hampered by the need of advanced pattern recognitioncapabilities. A viable alternative to such an approach might be offered by explicitphysical modeling in virtual reality.Computer visualizations in videos and alike are often used to display complex dy-namical processes like the rearrangements of atoms in a chemical reaction. Whilethere is evidence that such dynamical visualizations are indeed helpful, other stud-ies have shown that movies are often not more effective than static pictures. Apossible explanation for this observation is that any dynamical representation istransient in nature, hence requiring the student to remember previously obtainedinformation while simultaneously acquiring new information. The resulting highload on the working memory hinders effective learning. Van Gog et al. argue thatespecially in cases where human movements are depicted ( e.g. , a surgeon carryingout a complicated procedure), students can benefit a lot by watching a correspond-ing dynamical representation. They argue that in such cases, the observation of ahuman performing a certain task automatically activates the so-called mirror neuronsystem, which is not activated if the student watches a depiction of a non-humanmovement. The mirror neurons might lead to a reduced load on the working memory,thereby explaining the effectiveness of videos in such cases. Moreover, it is knownthat the learning effect of all kinds of dynamical visualizations, also those depictingnon-human motions, are enhanced by involving a student’s motor system. In chemistry, technologies such as virtual or augmented reality and haptic deviceshave been introduced but have not found widespread application so far.
Virtualand augmented reality technologies allow a person to be immersed into a virtualworld. In virtual reality, the entire world experienced by a person is virtual, whereasin augmented reality (sometimes also called mixed reality), the person experiencesthe real world while additional virtual objects are added to it, e.g. , through a suitableprojection on a head-up display. Currently, the immersion into the virtual world is2ost easily achieved with a headset, which provides a stereoscopic head-mounteddisplay, stereo sound, as well as head motion tracking sensors (see Fig. 1). Withthis, a person is able to look around in and explore the virtual world. For thisto be sensible, it is decisive that reliable physical modeling is used. In addition,the movement of the entire body of a person is often tracked by means of fixedexternal sensors. This then allows a person to move around freely in the virtualworld. Finally, hand-operated controllers are used to interact with the objects of thevirtual world. Such a fully immersive, virtual reality holds a great potential to helpstudents understand better a range of chemical phenomena (see, e.g. , Refs. 12,29,30,32,33,35–40). For example, the structure of a large molecule with a complicatedthree-dimensional shape can easily be inspected from all possible angles, and therearrangements of the individual atoms of this molecule as it undergoes a certainchemical reaction can be examined with great scrutiny.
Since theperson experiencing such a virtual reality is fully immersed into it, it should providean ideal environment for teaching, learning, and, of course, research.Figure 1:
A virtual reality device (here: “Vive Pro” from HTC) consisting of a headset(center), two hand-held control sticks (bottom left and right) as well as two base stationsused to track a persons position (top left and right).
Another way to literally create a physical experience and to enhance the humanperception of the molecular world is the introduction of haptic devices. A hap-tic device is a force-feedback hardware device, e.g., one that can transmit a forcethrough electric motors to some hardware attached to them (complex settings may3ven require one to wear an exoskeleton). Simplest variants that are commerciallyavailable comprise pen-like haptic pointers (see Fig. 2), which can be moved, ro-tated, and tilted freely in space. Motors in the joints of the arm of the haptic devicecan exert a force on the haptic pointer, which is then felt by the person operat-ing the pointer. This force feedback addresses the haptic sense ( i.e. , the sense oftouch) of the person, thereby complementing the visual and auditory senses typi-cally engaged when working with virtual reality such as a molecule displayed on acomputer screen. This renders the virtual reality more immersive and improves theintuitiveness with which one can interact with the molecular world. For example, ahaptic device allows a one to experience the forces acting on a certain atom within amolecule in a very direct and intuitive way. Not surprisingly, previous research hasdemonstrated that haptic devices can be useful in chemical education.
Besidesthis use in chemical education and research, haptic devices are also employed, forexample, in healthcare for surgical training, and in the graphics industry forthree-dimensional modeling.
Figure 2:
A haptic pointer device (“Touch” from 3D Systems) on the left (with the hapticpointer being in front) connected to a laptop on the right, set up to interactively explorea chemical reaction.
Irrespective of the way a student or researcher interacts with a virtual chemicalsystem, it needs to behave according to the laws of quantum mechanics which governthe interaction of electrons and nuclei and their dynamics that give rise to its reactivebehavior. Only when simulated in a physically reliable way, which guarantees afaithful and accurate representation of the molecular process, the virtual experiencewill be useful for educational (and research) purposes. Otherwise, students willnot be able to reproduce and understand molecular processes as they would beplagued by artefacts and misleading experiences. For a truly immersive learning4xperience, the physical simulation has to be done in real-time, such that the user isable to manipulate a molecule and experience the consequences of this manipulationwithout any noticeable delay. This is particularly challenging for a procedure rootedin quantum mechanics (and is the reason why haptics and virtual reality was firstexplored with classical force fields instead). Due to the ever-increasing performanceof modern computers, interactive, real-time quantum chemistry has recently becomepossible.
The algorithmic developments made by our research group toaccommodate interactive quantum chemistry are assembled in our software packagecalled
SCINE Interactive as well as in the program package Samson . This paper demonstrates how chemical concepts can be understood by using hapticdevices and interactive quantum chemistry. It is organized as follows: First, webriefly review interactive quantum chemistry and the
SCINE Interactive soft-ware package, which is available free of charge on our webpage, and highlight theirpotential role in chemical education. Then, in section 3, we illustrate the useful-ness of this new type of computer-assisted learning by means of a haptic device andreal-time quantum simulations at the example of a few prototypical learning tasks.Finally, we provide conclusions and an outlook in section 4.
SCINE Interactive is the original implementation of real-time quantum chem-istry, a concept invented by us in 2013, for molecular structure and reactivity ex-ploration with self-consistent orbital optimizations. At the heart of real-time quan-tum chemistry are ultra-fast electronic structure calculations which deliver quantumchemical results (almost) instantaneously. This then enables a person to explore thepotential energy surface of a chemical system in real time, immersively and interac-tively. The person can manipulate the molecular structure with a mouse or a hapticdevice and directly perceive the response of the system to this manipulation throughvisual and also haptic feedback.For a truly interactive experience, visual feedback needs to be provided at a rate ofabout 60 Hz, while haptic feedback requires a much higher rate of about 1000 Hz. Currently, semi-empirical methods are the preferred approach to generate sufficientlyreliable energies and forces on a timescale of a few to a few hundred milliseconds.Naturally, real-time quantum chemistry required the development of techniques ac-celerating electronic structure calculations.
In particular, for the very highrefresh rates needed for a haptic device, we introduced a mediator potential which5ocally approximates the true potential energy surface and which can be evaluatedvery efficiently. By virtue of these developments, the computing hardware neces-sary for an immersive interactive experience is far from being demanding. In fact, astandard laptop is sufficient ( cf. , Fig. 2), even if a haptic device is to be employed.Being able to explore and manipulate a chemical system interactively and in realtime allows one to understand many complicated concepts in an intuitive way. Next,we give specific examples how real-time quantum chemistry, possibly enhanced witha haptic device or a virtual reality framework, can be used for teaching chemistry.
First, the students are given the Cartesian coordinates of the three nuclei of asqueezed water molecule as an XYZ file. The students should then recognize thatwith these coordinates, the H–O–H bond angle is 90 ◦ , which is not the equilibriumstructure of water. Upon loading these coordinates into SCINE Interactive ,the students see that the structure promptly relaxes, due to the ultra-fast quantumstructure optimization running in the background, by opening up the H-O-H angleuntil the equilibrium structure is reached.Another aspect which is slightly more subtle for most students to understand isthat the XYZ file contains no information whatsoever about the bonds present inthe molecule. Instead, this information is obtained from the quantum mechanicalcalculations running in the background of the interactive exploration. In fact, bondsare drawn in the graphical user interface based on a simple distance-based measure(that can be supplemented with bond order information taken from the underlyingelectronic wave function by drawing tubes between atomic spheres of increasingdiameter with increasing bond order).Students not having any prior experience operating a haptic device can use this sim-ple example system to get acquainted with the interactive exploration of a chemicalsystem with force feedback. In particular, they can develop a feeling for how stronga force they apply to an atom can be before the atom gets abstracted from themolecule (note, however, that there is a scaling factor that mediates between themolecular and the macroscopic force): As long as the force is below some value, itwill not be possible to abstract the atom from the rest of the molecule; rather, upona slight displacement of an atom, the other atoms will follow due to a continuouslyrunning structure optimization in the background that removes the excess energy6n the system, and in effect the entire molecule translates in space. Abstraction ofan atom will only be possible if a sufficiently strong force is applied. Once an atomhas been abstracted, students will quickly discover that the system has a strongtendency to reassemble to a full water molecule. Only if the abstracted atom isquickly brought to a rather large distance (say, about ten ˚Angstroms), one finds aquasi-stable system consisting of an OH radical and a hydrogen atom. From such asituation, one can try to attach the separated hydrogen atom to the other hydrogenatom, rather than to the oxygen atom, effectively forming H-H-O. As it turns out,it is virtually impossible to create such a molecule (because the uncerlying quantumdescription prevents it and the haptic device allows one to experience and thus learnthis fact easily). Whenever one approaches the hydrogen atom of the OH group,the hydroxy radical rotates and an O-H bond is established. Also, when one verycarefully approaches the OH group along the O-H bond, any slight (and, in practice,unavoidable) deviation from a perfect linear approach will induce a rotation of thehydroxy radical because of the continuously running structure optimization.
Another instructive example is the prototypical S N S − + (CH ) CI → (CH ) CSCH + I − . (1)When interactively exploring this reaction, students will quickly find that the reac-tion occurs readily; it is straightforward to carry out with a haptic device. In fact,without bothering too much about the relative orientation of the two molecules,as soon as the sulfur atom is brought close enough to the tertiary carbon atom of2-iodo-2-methyl propane, the reaction occurs. One observes the typical pentagonal-bipyramidal transition state, i.e. , for a short amount of time, the sulfur atom hasalready developed a partial bond to the tertiary carbon atom, while the iodine atomis still partially bound to the molecule.For this reaction, the overall charge set in the quantum chemical calculations is − Consecutive screenshots of the example S N − leaving group is fullybroken and the system is allowed to relax; note the energy set free in this process. Thefull movie is available on YouTube. Hence, one immediately understands that CH S − is a good nucleophile, while CH Sis not (naturally, to create this insight for a novice requires a lot of additionalexplanation, while the real-time exploration transmits it as an immediate puzzlewhose explanation can then directly follow within the same setting – by furthervisualizations such as charge density flow during reaction, energy changes, and soforth). Likewise, I − is a good leaving group, while the neutral iodine atom is not.Using the haptic device, students can experience and literally feel the difference that8 single electron can make in almost no time. A movie showcasing this example taskcan be found on YouTube. As a last example we consider the interactive exploration of the reaction betweenaniline and Br + , i.e. , an electrophilic aromatic substitution. We note in passingthat also for this reaction care has to be taken to set the correct overall charge.Otherwise, spurious effects such as the ones described in the preceding section oc-cur. When moving the bromine cation close to the benzene ring, students will findthat both the ortho - and the para -substituted derivative can be created easily, andboth are energetically strongly favored; about 230 kJ/mol are released in both cases(which may be visualized by a color change of the background). Creating the meta -substituted derivative is also possible without too much difficulty. However, the en-ergy released is only about 40 kJ/mol. Students can, therefore, directly witness thestereoelectronic effect of a directing group at work. Of course, it is straightforwardto investigate the effect of different directing groups and even the combination ofthem. For example, by replacing the amino group by a methyl substituent, studentswill find that the energy released upon formation of the para - and meta -substitutedderivatives are about 170 kJ/mol and 130 kJ/ mol, respectively. Hence, it is imme-diately obvious that the CH group is a weaker ortho - and para -director comparedto NH .This example is particularly interesting since the students will find that the cre-ation of the σ - complex from the (active) electrophile and the aromatic system isthermodynamically favored. In most textbooks of organic chemistry, this step isusually presented to be unfavored (see, e.g. , Refs. 54–56), even tough there arecounterexamples (see, e.g. , Ref. 57).The students will also find that upon adding the bromine cation to a carbon atomof the benzene ring, the bond between this carbon atom and the hydrogen atom willnot break. Instead, the reaction will stop at the σ -complex. This clearly shows thatthe complete electrophilic aromatic substitution consists of two elementary steps.This stands in stark contrast to the previous example of an S N Consecutive screenshots of the example electrophilic aromatic substitutionreaction. a) The operator approaches the benzene ring with the Br + cation. b) The ortho -subsituted product is formed. c) The meta -substituted product is formed. The fullmovie is available on YouTube. Modern approaches that rely on new computer hardware such as haptic (force-feedback) devices and virtual or augmented reality frameworks allow for immersiveand hence more intuitive learning experiences. In this article, we showcased someexample learning tasks typical for an undergraduate chemistry curriculum. In par-ticular, we demonstrated how an embodied-learning approach, making use of aninteractive exploration and manipulation of the system by means of a haptic device,10rovides an illustrative and intuitive learning experience. This interactive explo-ration of the system is only possible by virtue of the advances made during the pastyears in the field of real-time quantum chemistry. However, we should emphasize that the present setting focuses on the electronic con-tribution to reactions and reaction energies. In other words, all reactions or chemicalconcepts dominated by electronic effects can be studied with our methodology. Toalso include entropic (rather than these enthalpic) contributions will require furtherdevelopments in the real-time quantum chemistry framework (but such extensionsare, in fact, already exploited in steered molecular dynamics settings which ex-ploit Jarzynski’s identity ).It can be expected that such a learning setting can significantly improve the overalllearning outcome. However, as a next step this needs to be rigorously investigatedin extended users studies. Such work is currently being carried out in our labo-ratory within the Future Learning Initiative of ETH Zurich in collaboration withProf. Manu Kapur and his group. Acknowledgments
This work has been presented in a lecture with practical exercises for chemistryteachers at the fall meeting of the Swiss Chemical Society at the University ofZurich in September 2019.
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