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VibHam: A Classroom Tool for Predicting the Rovibrational Spectra of Diatomic Molecules beyond the Harmonic Oscillator Approximation

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JOURNAL OF CHEMICAL EDUCATION 2024年第3期101卷 1310-1318页

作者： Mccarver, Gavin A. Hinde, Robert J. Univ Tennessee Dept Chem Knoxville TN 37996 USA

VibHam is an adaptable and user-friendly program designed for advanced diatomic molecule spectroscopy beyond the harmonic oscillator approximation. It employs numerical solutions to the rovibrational Schro''dinger equation, accurately reproducing spectroscopic constants and offering insights into rovibrational wave functions, energy levels, and simulated spectra generation. Using user-defined potential energy curves, VibHam fits a power series to xi = R - R (e). The resulting power series fitting parameters are used to populate vibrational Hamiltonian matrices, enabling the determination of rovibrational wave functions and energy levels. The program provides comprehensive data on rovibrational characteristics, including spectroscopic constants, rovibrational excitations, and classical turning points. With an intuitive graphical user interface, VibHam is an invaluable tool for students and researchers seeking a deeper understanding of diatomic molecule spectroscopy. Additionally, it facilitates visualization of rovibrational wave functions and allows modeling of excitations at different temperatures, aiding the simulation of emission and absorption spectra. Demonstrated through CO and HF examples, VibHam showcases exceptional performance, supported by its utilization in tailored classroom activities that underscore its educational value.

关键词： Upper-Division Undergraduate Graduate Education/Research Physical Chemistry computer-based learning Computational Chemistry

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Multimodal Generative Artificial Intelligence Tackles Visual Problems in Chemistry

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JOURNAL OF CHEMICAL EDUCATION 2024年第7期101卷 2716页

作者： Alasadi, Eman A. Baiz, Carlos R. Univ Texas Austin Dept Chem Austin TX 78712 USA

The introduction of multimodal capabilities in large language models (LLMs) marks a significant advancement in the field of artificial intelligence (AI). In particular, the ability to process and interpret visual data, including complex graphs and plots frequently encountered in chemistry, expands the potential of these models. This integration of text and image processing allows multimodal AI to tackle a broader range of problems, especially in areas where visual information is central to understanding and solving problems. This study provides an examination of GPT-4's image input capabilities, specifically targeting its efficacy in interpreting and solving chemistry problems that require graphical information. This study evaluates GPT-4's image input feature, focusing on its accuracy in interpreting chemical diagrams, structures, and tabular data, and its utility as an interactive, conversational tutor in chemistry education. The research assesses the consistency of the AI's responses to visual data of varying quality and its ability to parse handwritten problems and answers. Further, the study examines GPT-4's capacity for molecular structure analysis and spectral data interpretation, vital for advanced problem-solving in chemistry. Through analysis, we demonstrate how the image processing capabilities of GPT-4 could be leveraged for pedagogical purposes, particularly in undergraduate chemistry courses. In addition, we provide advice for prompt development to improve response quality.

关键词： General AI computer-based learning Interactive learning ChatGPT

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Science Camp for Middle School Blind and Visually Impaired Students

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JOURNAL OF CHEMICAL EDUCATION 2024年第3期101卷 1078-1085页

作者： Ali, Zahraa A. Rashid, Ibtisam Al-Merri, Shafeah H. Abu Erjaib, Naser Chehadeh, Dduha Kuwait Inst Sci Res Syst & Software Dev Dept Sci & Technol Sect Safat 13109 Kuwait

A science camp for blind or visually impaired (BVI) students, covering mainly hands-on chemistry experiments, is described. The scientific experiments are detailed, and the feedback of the students is recorded, highlighting the benefits of the camp and its impact. BVI students actively participated in conducting the scientific experiments using adaptive methods and assistive technology. The camp increased the students' awareness of scientific fields, namely, chemistry, and the students look forward to additional adaptable experiments in future camps.

关键词： computer-based learning Hands-On learning/Manipulatives Laboratory Equipment/Apparatus Elementary/Middle SchoolScience

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Metal Demon Conqueror Game: A New Digital Game-based learning Tool on Factors Affecting Enzyme Activity

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JOURNAL OF CHEMICAL EDUCATION 2024年第4期101卷 1718-1725页

作者： Pinthong, Chatchadaporn Poungkaew, Natpawee Ampaipis, Titapa Thanyaphongphat, Jirapipat Pimviriyakul, Panu Maenpuen, Somchart Srinakharinwirot Univ Fac Sci Dept Chem Bangkok 10110 Thailand Banlatwittaya Sch Ban Lat Dist Phetchaburi 76150 Thailand Nonghong Pittayakom Sch Nong Hong Dist Buriram 31240 Thailand Chiang Mai Univ Coll Art Media & Technol Chiang Mai 50200 Thailand Kasetsart Univ Fac Sci Dept Biochem Bangkok 10900 Thailand Burapha Univ Fac Sci Dept Biochem Chon Buri 20131 Thailand

The coronavirus (COVID-19) pandemic prevented students from attending on-site classes. Consequently, their face-to-face interactions decreased. Thus, it became crucial to design learning activities to enhance the motivation of students and inspire them to achieve the desired learning outcomes during the long disruption of on-site classes. Mobile devices and applications represent the most frequently used alternatives to online learning tools. During the COVID-19 pandemic, biochemists faced the challenges of integrating technology and biochemistry principles to allow students to investigate difficult topics, such as factors affecting enzyme activity. We created the Metal Demon Conqueror Game to address this difficulty: this new digital game-based learning tool is intended to encourage undergraduate students to learn about factors affecting enzyme activity. This challenging game comprises five levels entailing enzyme concentrations, temperature, cofactors, pH, and the final stage. The content component of the game allows students to explore the fundamental concepts related to factors affecting enzyme activity and enables them to engage in self-paced learning by playing the game from anywhere, at any time. The evaluation questionnaire revealed that the Metal Demon Conqueror Game could promote the learning of the factors affecting enzyme activity and help students grasp the content better than learning from textbooks. Students were interested in using the game and were satisfied with their learning of the factors affecting enzyme activity. Thus, the game offers a more engaging experience than learning from textbooks and is an interactive learning experience for students.

关键词： First-Year Undergraduate/General Upper-Division Undergraduate Biochemistry computer-based learning Internet/Web-basedlearning Distance learning/Self Instruction Enzymes Kinetics

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FlowAR: A Mixed Reality Program to Introduce Continuous Flow Concepts

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JOURNAL OF CHEMICAL EDUCATION 2024年第5期101卷 1865-1874页

作者： Chen, Max Li, Yichen Shrestha, Hilson Rakotondravony, Noelle Teixeira, Andrew Harrison, Lane Dempski, Robert E. Worcester Polytech Inst Interact Media & Game Dev Program Worcester MA 01609 USA Worcester Polytech Inst Dept Comp Sci Worcester MA 01609 USA Worcester Polytech Inst Dept Chem & Biochem Interact Media & Game Dev Program Worcester MA 01520 USA

Industrial and academic laboratories are undergoing a paradigm shift in process technology from batch to modular flow. Implementation of modular flow processes can enable more efficient operation with superior throughput, scalability, and safety factors owing to superior transport and reaction kinetics. However, both fine chemical and pharmaceutical industries have historically run exclusively batch processes, highlighting a substantive knowledge gap in industrial workforce training in designing and building modular flow systems. To address this gap in knowledge, we developed an augmented reality (AR) program, FlowAR, that aims to teach users how to build modular flow packed bed reactors. FlowAR is a voice-activated program in which users assemble physical objects to build the modular flow reactor that are observed in the FlowAR program with accompanying narration of each step. To compare the learning experience and effectiveness of FlowAR when compared to traditional assembly methods, 34 participants were randomly assigned to AR (experimental) and non-AR (control, i.e., written instructions) conditions to learn and assemble a flow chemistry packed bed column. We obtained pre- and post-questionnaires from the participants with quantitative and qualitative questions on their learning experience. Inspection of the data from our assessments revealed that users in the experimental condition recall the procedure and parts at a higher level when compared to the control condition. In addition, FlowAR resulted in more content clarity and a much more enjoyable and effective experience compared to the control conditions. This provides evidence that voice-activated AR programs can be used to enable students to better assemble complex instruments in an asynchronous format.

关键词： Upper-Division Undergraduate Laboratory Instruction computer-based learning Inquiry-based/Discovery learning Laboratory Computing/Interfacing Laboratory Equipment/Apparatus Augmented Reality (AR) Hands-Free AR MicrosoftHoloLens 2

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Teaching Nonradiative Transitions with MATLAB and Python

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JOURNAL OF CHEMICAL EDUCATION 2024年第11期101卷 5097-5104页

作者： Zheng, Xin Drummer, Matthew C. Russell, Thomas A. Gozem, Samer Glusac, Ksenija D. Univ Illinois Dept Chem Chicago IL 60607 USA Argonne Natl Lab Chem Sci & Engn Div Lemont IL 60439 USA Georgia State Univ Dept Chem Atlanta GA 30302 USA

Nonradiative transitions are changes in energy states of atoms, ions, or molecules that do not involve the emission or absorption of photons. Despite their importance in understanding luminescent properties and photochemical reaction mechanisms, nonradiative transitions are rarely given more than a qualitative overview in undergraduate and even graduate physical chemistry curricula. To supplement the coverage of nonradiative transition topics, we provide here a set of active learning exercises to help students develop an intuitive understanding of the factors that determine the rate of nonradiative transitions. We start by outlining the theoretical background through the formulations of the Franck-Condon factor and its relation to the rate of nonradiative transition. We then introduce three teaching modules, with associated MATLAB and Python codes, to explore how (1) the excited state nuclear displacement, (2) the electronic energy gap between excited and ground state and (3) the excited/ground state vibrational mode frequencies affect the magnitude of the Franck-Condon factor and thereby the rate of nonradiative transitions. The wave function overlap plots that accompany all teaching modules provide direct visualization of the effect of input parameters on the magnitude of Franck-Condon overlap integral.

关键词： Upper-Division Undergraduate Graduate Education/Research Physical Chemistry computer-based learning Hands-On learning/Manipulatives Photochemistry Theoretical Chemistry

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Inquiry-based Investigation of the Influencing Factors on the Redox Titration Curves by Simulation

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JOURNAL OF CHEMICAL EDUCATION 2024年第8期101卷 3301-3310页

作者： Liu, Li Fu, Shiyuan Wang, Guofu Yu, Jing Fu, Qiang Jiangxi Coll Tradit Chinese Med Dept Math Phys & Chem Fuzhou 344000 Jiangxi Peoples R China Zhejiang Univ Coll Environm & Resource Sci Inst Environm Pollut Control & Treatment Hangzhou 310058 Peoples R China

This work developed a simulation program for oxidation-reduction (redox) titration curves, incorporating two algorithms (the three-step and uniform potential methods). The program was utilized to investigate the influencing factors of redox titration curves, focusing on analyzing the impact of the transfer of electrons (n (1), n (2)) on the titration curves. The applicability of the two algorithms and the requirement of the electrode potential difference for the complete redox reaction were also investigated. Furthermore, these contents were designed as an inquiry exercise with objectives divided into three parts: knowledge and comprehension, application and analysis, and synthesis and evaluation. The combination of the simulation tool's user-friendly interface, practicality, and efficiency, along with the inclusion of relevant investigation scenarios, resulted in a notable accomplishment. Specifically, 44 students achieved a commendable score of 74.8% in the inquiry exercise.

关键词： Upper-Division Undergraduate Analytical Chemistry computer-based learning Oxidation/Reduction Titration/Volumetric Analysis Quantitative Analysis

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Smart Worksheets and Their Positive Impact on a Second-Year Chemical Kinetics Course

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JOURNAL OF CHEMICAL EDUCATION 2024年第4期101卷 1735-1740页

作者： Shallcross, Dudley E. Davies-Coleman, Michael T. Lloyd, Chris Heslop, Bill Eastman, John Baldwin, Tony Thistlethwaite, Iain Franklin, Sophie D. Univ Bristol Sch Chem Bristol BS8 1TS England Univ Western Cape Dept Chem ZA-7535 Cape Town South Africa Learning Sci Ltd Bristol BS1 5DP England

Smart Worksheets were introduced in 2017 into a second-year undergraduate chemical kinetics course (UK) and were available to students from the start of the course until the summer examination (ca. 3 months in duration). Several metrics strongly suggest that the introduction of the Smart Worksheets has a very positive impact on student understanding. For example, students who attended workshops completed twice as many questions as in previous years, with some completing them all. Students who attended workshops were much better prepared for these workshop activities, and because students had used the Smart Worksheets before the workshops, the tutor had information on what students understood and did not understand. Therefore, workshop tutors were able to prepare workshops that targeted specific needs. Questions asked in workshops and in an online forum showed more higher-order thinking than in previous years. Student feedback highlighted the usefulness of the Smart Worksheets (e.g., the instant feedback), and examination scores showed a statistically significant difference (95% confidence level) between the mean score for those who used the Smart Worksheets (larger than) compared with those who did not. This study suggests that Smart Worksheets can have a significant positive impact on student cognition, assessment (here examination) performance, enjoyment, and enthusiasm for a highly quantitative course.

关键词： First-Year Undergraduate/General Second-Year Undergraduate Physical Chemistry computer-based learning Kinetics/Rate Law/Reactive Intermediates

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FTIR-SIS: A Fourier Transform Infrared Scientific Instrument Simulator

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JOURNAL OF CHEMICAL EDUCATION 2024年第4期101卷 1711-1717页

作者： Sermania, Brenna VanFossen, Nicholas Steen, Ray Stewart, Michael Raston, Paul L. James Madison Univ Dept Comp Sci Harrisonburg VA 28807 USA James Madison Univ Dept Chem & Biochem Harrisonburg VA 22807 USA Univ Hawaii Manoa Dept Chem Honolulu HI 96822 USA

We developed a gas-phase Fourier Transform InfraRed Scientific Instrument Simulator (FTIR-SIS, https://***/) in response to the unavailability of one during the COVID-19 pandemic lockdown of 2020. It features an interactive interface that encourages students to explore different components of a typical FTIR, and it allows them to set up and collect realistic synthetic spectra for a wide variety of atmospherically relevant molecules (CO, HCl, O-3, HCN, etc.). This is facilitated by utilizing the HITRAN (HIgh-resolution TRANsmission molecular absorption) database and a radiative solver (RADIS, RADIative Solver for infrared spectra of molecules). Students from around the world will be able to access this SIS on any device (laptop, smartphone, etc.) and perform simulated gas-phase FTIR experiments that mimic real ones.

关键词： Audience Upper-Division Undergraduate Domain Physical Chemistry Laboratory Instruction Pedagogy computer-based learning Internet Web-based learning Topic Instrumental Methods IR Spectroscopy Quantum Chemistry

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The Lewis Structure Explorer: Accessible by Design

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JOURNAL OF CHEMICAL EDUCATION 2024年第7期101卷 2880-2886页

作者： Wegwerth, Sarah E. Urrea, Alexa Nischik, Debra R. Kada, Nicole N. Manchester, Gianna J. Winter, Julia E. Alchemie Solut Inc Bloomfield Hills MI 48301 USA

Successfully learning principles from drawing Lewis Structures sets the foundation for understanding more complex representations of structural concepts in chemistry. As these visual-based concepts are core competencies in chemical pedagogies, it is incumbent and required for educational institutions and faculty to provide usable accommodations for all students, including those with blindness and low-vision (BLV). The shift to visually based interactive digital media increases the technical challenge for addressing accessibility for BLV students and makes creating these accommodations by faculty even more difficult. This technology report presents research and development for providing a digital learning system for Lewis Structures designed to be independently accessible by BLV students and other screen reader users. This Lewis Structure explorer can be used by all students and includes a form-driven keyboard accessible control panel. The alternative (alt) text for the structural representations is generated dynamically with user input. Presented in this report are the findings from a survey of chemistry faculty and two usability studies, one with over 300 sighted college students and the other with four BLV adults who depend on alt text for nontext information.

关键词： High School/Introductory Chemistry First Year Undergraduate/GeneralChemistry Curriculum Multimedia-based learning computer-based learning Accessibility

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