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Application of Computer Simulation in Materials Science of Molecules, 2nd Edition

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: 31 December 2024 | Viewed by 2878

Special Issue Editor

Prof. Dr. Li Yang

E-Mail Website
Guest Editor
School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, China
Interests: computer simulations; nanomaterials; biomaterials; composites; catalysts; surfaces; interfaces
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The Special Issue will publish papers on applications of computer simulation in areas spanning multidisciplinary fields, such as chemistry, biology, and engineering. Potential materials include nanomaterials, biomaterials, composites, catalysts, surfaces, and interfaces. The computing methods used widely cover first-principle calculations, molecular dynamics, and statistical mechanics. The theoretical studies focus on the understanding of materials with novel electronic structures, and optical, electrical, magnetic, catalytic, and mechanical properties at the atomic level.

The scope of this Issue includes, but is not limited to:

  • Designing new materials for energy, catalysis, biology, and other applications;
  • Understanding the structure, property, performance relationships and their underlying mechanisms;
  • Developing new computer programs for studying materials.

Prof. Dr. Li Yang
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • computer simulations
  • nanomaterials
  • biomaterials
  • composites
  • catalysts
  • surfaces
  • interfaces

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Related Special Issue

Published Papers (3 papers)

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Research

14 pages, 4772 KiB  
Article
Potassium and Boron Co-Doping of g-C3N4 Tuned CO2 Reduction Mechanism for Enhanced Photocatalytic Performance: A First-Principles Investigation
by Gang Fu, Wenqing Zhen, Hongyi Wang, Xin Zhou, Li Yang and Jiaxu Zhang
Molecules 2024, 29(22), 5339; https://doi.org/10.3390/molecules29225339 - 13 Nov 2024
Viewed by 391
Abstract
Graphitic phase carbon nitride (g-C3N4, abbreviated as CN) can be used as a photocatalyst to reduce the concentration of atmospheric carbon dioxide. However, there is still potential for improvement in the small band gap and carrier migration properties of [...] Read more.
Graphitic phase carbon nitride (g-C3N4, abbreviated as CN) can be used as a photocatalyst to reduce the concentration of atmospheric carbon dioxide. However, there is still potential for improvement in the small band gap and carrier migration properties of intrinsic materials. K-B co-doped CN (KBCN) was investigated as a promising photocatalyst for carbon dioxide reduction via the Density Functional Theory (DFT) method. The electronic and optical properties of CN and KBCN indicate that doping K and B can improve the catalytic performance of CN by promoting charge migration and separation. In terms of the Gibbs free energy change, the CO2 reduction reaction catalysed by KBCN results in CH3OH, and its optimal pathway is CO2 → *CO2 → *COOH → CO → *OCH → HCHO → *OCH3 → CH3OH. Compared with CN, the doping elements K and B shift the rate-determining step from CO2 → *CO2 to *CO2 → *COOH. The K and B elements co-doping tuned the charge distribution between the catalyst and the adsorbate and reduced the Gibbs free energy of the rate-determining step from 1.571 to 0.861 eV, suggesting that the CO2 reduction activity of KBCN is superior to that of CN. Our work provides useful insights for the design of metallic–nonmetallic co-doped CN for photocatalytic CO2 reduction (CO2PR) reactions. Full article
(This article belongs to the Special Issue Application of Computer Simulation in Materials Science of Molecules, 2nd Edition)
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17 pages, 15484 KiB  
Article
Competitive Adsorptive Mechanism of H2/N2 in LTA/FAU Zeolites by Molecular Simulations and Experiments
by Zixu Dong, Zhilu Wang, Lina Zhang, Qiang Fu and Ming Wang
Molecules 2024, 29(15), 3686; https://doi.org/10.3390/molecules29153686 - 3 Aug 2024
Viewed by 1123
Abstract
For industrial tail gas to be converted into high-purity hydrogen, the H2-N2 mixture needs to be separated efficiently. This work examined the adsorption characteristics and competitive mechanisms of H2 and N2 on LTA- and FAU-type zeolites, at 77 [...] Read more.
For industrial tail gas to be converted into high-purity hydrogen, the H2-N2 mixture needs to be separated efficiently. This work examined the adsorption characteristics and competitive mechanisms of H2 and N2 on LTA- and FAU-type zeolites, at 77 K, 298 K, and 0.1–10 bar by thoroughly analyzing results of adsorption capacity experiments and molecular simulations. In the Grand Canonical Monte Carlo (GCMC) simulations, the force field causing a molecular dipole of H2 and the polarization force field of N2 are first applied. The accuracy of the force field was experimentally verified. The findings indicate that N2 and H2 loading on Ca-FAU (Ca-LTA) are higher than Na-FAU (Na-LTA). On NaX at 77 K, the highest adsorption selectivity (N2/H2) is observed; on NaA at 298 K, it is the opposite. The GCMC data findings demonstrate that H2 and N2 have remarkably similar adsorption sites, with framework oxygen atoms and non-framework cations serving as the main adsorption sites for adsorbate molecules. Furthermore, the rate at which H2 diffuses is higher than that of N2. The study of redistribution charge before and after adsorption demonstrated that N2 has a greater affinity for the framework oxygen atoms than H2. This study provides a molecular theoretical foundation for the adsorption behavior of H2-N2 mixture in zeolites. Full article
(This article belongs to the Special Issue Application of Computer Simulation in Materials Science of Molecules, 2nd Edition)
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11 pages, 3432 KiB  
Article
Transition Metal Chelation Effect in MOF-253 Materials: Guest Molecule Adsorption Dynamics and Proposed Formic Acid Synthesis Investigated by Atomistic Simulations
by Meng-Chi Hsieh, Wei-Lun Liang, Chun-Chih Chang and Ming-Kang Tsai
Molecules 2024, 29(13), 3211; https://doi.org/10.3390/molecules29133211 - 5 Jul 2024
Viewed by 915
Abstract
The dynamic characterization of guest molecules in the metal–organic frameworks (MOFs) can always provide the insightful and inspiring information to facilitate the synthetic design of MOF materials from the bottom-up design of perspective. Herein, we present a series of atomistic molecular dynamics simulation [...] Read more.
The dynamic characterization of guest molecules in the metal–organic frameworks (MOFs) can always provide the insightful and inspiring information to facilitate the synthetic design of MOF materials from the bottom-up design of perspective. Herein, we present a series of atomistic molecular dynamics simulation for investigating the bipyridine dicarboxylate (bpydc) linker rotation effect on guest molecule adsorption with and without considering the transition metal (TM) chelation in MOF-253 materials. The simulated PXRD patterns of the various linker orientations present the challenge of distinguishing these structural varieties by the conventional crystalline spectroscopic measurements. The observed short inter-TM stable structure may subsequently lead to the formation of a binuclear TM catalytic site, and a proposed formic acid generation mechanism from CO2 and H2 is derived based upon the density functional theory calculations for the application of CO2 reduction. Full article
(This article belongs to the Special Issue Application of Computer Simulation in Materials Science of Molecules, 2nd Edition)
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