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Computational Chemistry for Material Research
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Computational Chemistry for Material Research

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

Deadline for manuscript submissions: closed (30 November 2023) | Viewed by 9707

Special Issue Editors

Dr. Tian Wang

E-Mail Website
Guest Editor
Department of Chemistry, University of Washington, Seattle, WA, USA
Interests: DFT; catalysis; TDDFT; X-ray absorption spectroscopy; lanthanide m edge
Dr. Cheng Zhong

E-Mail Website
Guest Editor
Department of Chemistry and Molecule Science, Wuhan University, Wuhan, China
Interests: computation chemistry mechanism in organic optoelectronic chemistry
Dr. Tianyuan Zhang

E-Mail Website
Guest Editor
Department of Chemistry, University of Washington, Seattle, WA, USA
Interests: Quantum chemistry
Dr. Xiaohua Wang

E-Mail Website
Guest Editor
Institute of Botany Chinese Academy of Sciences, Beijing, China
Interests: computational biology and materials

Special Issue Information

Dear Colleagues,

Recent advances in computational chemistry have stimulated their application in material research, such as in the prediction of thermodynamic properties for catalysts, X-ray absorption spectroscopy (XAS), mechanical and elastic properties, and ion mobilities for batteries. Computational chemistry is used primarily for the verification of experimental data; however, it is also expected to become a powerful tool for the prediction of various physical and chemical properties. Numerous challenges and opportunities have emerged with the rapid growth of computational power. The art of balancing speed and accuracy is accomplished by adopting different theory levels from post-Hartree–Fock, DFT, and tight-binding theory, to Newtonian mechanics. Computational chemistry bridges theory and experimental insight for material research.

This Special Issue aims to cover the large scale of materials and answer the questions that experiments are unable to. Fields to be covered that involve computational study include the following:

  • Prediction of novel heterogeneous catalysts for HER, ORR, OER, NRR, etc.
  • Prediction of novel anode and cathode materials for Li- and Na-ion batteries.
  • Prediction and verification of lanthanide and transition-metal X-ray absorption spectroscopy, especially their L and M edges.
  • Development of novel methodologies for the accurate prediction of semiconductor band gap energies.
  • Fast algorithms for fast potential energy surface (PES) scanning.

Dr. Tian Wang
Dr. Cheng Zhong
Dr. Tianyuan Zhang
Dr. Xiaohua Wang
Guest Editors

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

  • computational chemistry
  • DFT
  • tight-binding theory
  • molecular dynamics
  • catalysis
  • ion batteries
  • X-ray absorption spectroscopy
  • HER
  • ORR
  • OER
  • NRR
  • L edge
  • M edge
  • potential energy surface
  • band gap

Published Papers (6 papers)

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Research

17 pages, 4398 KiB  
Article
Adsorption Features of Tetrahalomethanes (CX4; X = F, Cl, and Br) on β12 Borophene and Pristine Graphene Nanosheets: A Comparative DFT Study
by Mahmoud A. A. Ibrahim, Amna H. M. Mahmoud, Nayra A. M. Moussa, Gamal A. H. Mekhemer, Shaban R. M. Sayed, Muhammad Naeem Ahmed, Mohamed K. Abd El-Rahman, Eslam Dabbish and Tamer Shoeib
Molecules 2023, 28(14), 5476; https://doi.org/10.3390/molecules28145476 - 18 Jul 2023
Viewed by 876
Abstract
The potentiality of the β12 borophene (β12) and pristine graphene (GN) nanosheets to adsorb tetrahalomethanes (CX4; X = F, Cl, and Br) were investigated using density functional theory (DFT) methods. To provide a thorough understanding of the [...] Read more.
The potentiality of the β12 borophene (β12) and pristine graphene (GN) nanosheets to adsorb tetrahalomethanes (CX4; X = F, Cl, and Br) were investigated using density functional theory (DFT) methods. To provide a thorough understanding of the adsorption process, tetrel (XC-X3∙∙∙β12/GN)- and halogen (X3C-X∙∙∙β12/GN)-oriented configurations were characterized at various adsorption sites. According to the energetic manifestations, the adsorption process of the CX4∙∙∙β12/GN complexes within the tetrel-oriented configuration led to more desirable negative adsorption energy (Eads) values than that within the halogen-oriented analogs. Numerically, Eads values of the CBr4∙∙∙Br1@β12 and T@GN complexes within tetrel-/halogen-oriented configurations were −12.33/−8.91 and −10.03/−6.00 kcal/mol, respectively. Frontier molecular orbital (FMO) results exhibited changes in the EHOMO, ELUMO, and Egap values of the pure β12 and GN nanosheets following the adsorption of CX4 molecules. Bader charge transfer findings outlined the electron-donating property for the CX4 molecules after adsorbing on the β12 and GN nanosheets within the two modeled configurations, except the adsorbed CBr4 molecule on the GN sheet within the tetrel-oriented configuration. Following the adsorption process, new bands and peaks were observed in the band structure and density of state (DOS) plots, respectively, with a larger number in the case of the tetrel-oriented configuration than in the halogen-oriented one. According to the solvent effect affirmations, adsorption energies of the CX4∙∙∙β12/GN complexes increased in the presence of a water medium. The results of this study will serve as a focal point for experimentalists to better comprehend the adsorption behavior of β12 and GN nanosheets toward small toxic molecules. Full article
(This article belongs to the Special Issue Computational Chemistry for Material Research)
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22 pages, 7808 KiB  
Article
Structures and Stabilities of Carbon Chain Clusters Influenced by Atomic Antimony
by Zhenjun Song, Xiji Shao, Wei Wu, Zhenzhong Liu, Meiding Yang, Mingyue Liu and Hai Wang
Molecules 2023, 28(3), 1358; https://doi.org/10.3390/molecules28031358 - 31 Jan 2023
Cited by 17 | Viewed by 1402
Abstract
The C-C bond lengths of the linear magnetic neutral CnSb, CnSb+ cations and CnSb− anions are within 1.255–1.336 Å, which is typical for cumulene structures with moderately strong double-bonds. In this report, we found that [...] Read more.
The C-C bond lengths of the linear magnetic neutral CnSb, CnSb+ cations and CnSb− anions are within 1.255–1.336 Å, which is typical for cumulene structures with moderately strong double-bonds. In this report, we found that the adiabatic ionization energy (IE) of CnSb decreased with n. When comparing the IE~n relationship of CnSb with that of pure Cn, we found that the latter exhibited a stair-step pattern (n ≥ 6), but the IE~n relationship of CnSb chains took the shape of a flat curve. The IEs of CnSb were lower than those of corresponding pure carbon chains. Different from pure carbon chains, the adiabatic electron affinity of CnSb does not exhibit a parity effect. There is an even-odd alternation for the incremental binding energies of the open chain CnSb (for n = 1–16) and CnSb+ (n = 1–10, when n > 10, the incremental binding energies of odd (n) chain of CnSb+ are larger than adjacent clusters). The difference in the incremental binding energies between the even and odd chains of both CnSb and pure Cn diminishes with the increase in n. The incremental binding energies for CnSb− anions do not exhibit a parity effect. For carbon chain clusters, the most favorable binding site of atomic antimony is the terminal carbon of the carbon cluster because the terminal carbon with a large spin density bonds in an unsaturated way. The C-Sb bond is a double bond with Wiberg bond index (WBI) between 1.41 and 2.13, which is obviously stronger for a carbon chain cluster with odd-number carbon atoms. The WBI of all C-C bonds was determined to be between 1.63 and 2.01, indicating the cumulene character of the carbon chain. Generally, the alteration of WBI and, in particular, the carbon chain cluster is consistent with the bond length alteration. However, the shorter C-C distance did not indicate a larger WBI. Rather than relying on the empirical comparison of bond distance, the WBI is a meaningful quantitative indicator for predicting the bonding strength in the carbon chain. Full article
(This article belongs to the Special Issue Computational Chemistry for Material Research)
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13 pages, 5866 KiB  
Article
A Novel Two-Dimensional ZnSiP2 Monolayer as an Anode Material for K-Ion Batteries and NO2 Gas Sensing
by Chunying Pu, Zhuo Wang, Xin Tang, Dawei Zhou and Jinbing Cheng
Molecules 2022, 27(19), 6726; https://doi.org/10.3390/molecules27196726 - 09 Oct 2022
Cited by 2 | Viewed by 1560
Abstract
Using the crystal-structure search technique and first-principles calculation, we report a new two-dimensional semiconductor, ZnSiP2, which was found to be stable by phonon, molecular-dynamic, and elastic-moduli simulations. ZnSiP2 has an indirect band gap of 1.79 eV and exhibits an anisotropic [...] Read more.
Using the crystal-structure search technique and first-principles calculation, we report a new two-dimensional semiconductor, ZnSiP2, which was found to be stable by phonon, molecular-dynamic, and elastic-moduli simulations. ZnSiP2 has an indirect band gap of 1.79 eV and exhibits an anisotropic character mechanically. Here, we investigated the ZnSiP2 monolayer as an anode material for K-ion batteries and gas sensing for the adsorption of CO, CO2, SO2, NO, NO2, and NH3 gas molecules. Our calculations show that the ZnSiP2 monolayer possesses a theoretical capacity of 517 mAh/g for K ions and an ultralow diffusion barrier of 0.12 eV. Importantly, the ZnSiP2 monolayer exhibits metallic behavior after the adsorption of the K-atom layer, which provides better conductivity in a period of the battery cycle. In addition, the results show that the ZnSiP2 monolayer is highly sensitive and selective to NO2 gas molecules. Full article
(This article belongs to the Special Issue Computational Chemistry for Material Research)
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13 pages, 8925 KiB  
Article
Anti-Symmetric Electromagnetic Interactions’ Response in Electron Circular Dichroism and Chiral Origin of Periodic, Complementary Twisted Angle in Twisted Bilayer Graphene
by Guoqiang Dai, Xiangtao Chen, Ying Jin and Jingang Wang
Molecules 2022, 27(19), 6525; https://doi.org/10.3390/molecules27196525 - 02 Oct 2022
Cited by 1 | Viewed by 1124
Abstract
Many novel physical properties of twisted bilayer graphene have been discovered and studied successively, but the physical mechanism of the chiral modulation of BLG by a twisted angle lacks theoretical research. In this work, the density functional theory, the wavefunction analysis of the [...] Read more.
Many novel physical properties of twisted bilayer graphene have been discovered and studied successively, but the physical mechanism of the chiral modulation of BLG by a twisted angle lacks theoretical research. In this work, the density functional theory, the wavefunction analysis of the excited state, and the quantum theory of atoms in molecules are used to calculate and analyze the anti-symmetric chiral characteristics of zigzag-edge twisted bilayer graphene quantum dots based on periodic complementary twisted angles. The analysis of the partial density of states shows that Moiré superlattices can effectively adjust the contribution of the atomic basis function of the fragment to the transition dipole moment. The topological analysis of electron density indicates that the Moiré superlattices structure can enhance the localization of the system, increasing the electron density of the Moiré central ring, reducing the electron surge capacity in general and inducing the reversed helical properties of the top and underlying graphene, which can be used as the origin of the chiral discrimination; it also reveals the mole in the superlattice chiral physical mechanism. On this basis, we will also study the nonlinear optical properties of twisted bilayer graphene based on a twisted angle. Full article
(This article belongs to the Special Issue Computational Chemistry for Material Research)
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14 pages, 7157 KiB  
Article
Polyvinyl Chloride Nanoparticles Affect Cell Membrane Integrity by Disturbing the Properties of the Multicomponent Lipid Bilayer in Arabidopsis thaliana
by Mingyang Li, Yuan Zhang, Changyuan Li, Jinxing Lin and Xiaojuan Li
Molecules 2022, 27(18), 5906; https://doi.org/10.3390/molecules27185906 - 11 Sep 2022
Cited by 4 | Viewed by 1645
Abstract
The ubiquitous presence of nanoplastics (NPs) in natural ecosystems is a serious concern, as NPs are believed to threaten every life form on Earth. Micro- and nanoplastics enter living systems through multiple channels. Cell membranes function as the first barrier of entry to [...] Read more.
The ubiquitous presence of nanoplastics (NPs) in natural ecosystems is a serious concern, as NPs are believed to threaten every life form on Earth. Micro- and nanoplastics enter living systems through multiple channels. Cell membranes function as the first barrier of entry to NPs, thus playing an important biological role. However, in-depth studies on the interactions of NPs with cell membranes have not been performed, and effective theoretical models of the underlying molecular details and physicochemical behaviors are lacking. In the present study, we investigated the uptake of polyvinyl chloride (PVC) nanoparticles by Arabidopsis thaliana root cells, which leads to cell membrane leakage and damage to membrane integrity. We performed all-atom molecular dynamics simulations to determine the effects of PVC NPs on the properties of the multicomponent lipid bilayer. These simulations revealed that PVCs easily permeate into model lipid membranes, resulting in significant changes to the membrane, including reduced density and changes in fluidity and membrane thickness. Our exploration of the interaction mechanisms between NPs and the cell membrane provided valuable insights into the effects of NPs on membrane structure and integrity. Full article
(This article belongs to the Special Issue Computational Chemistry for Material Research)
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11 pages, 4802 KiB  
Article
Prediction of Elastic Properties Using Micromechanics of Polypropylene Composites Mixed with Ultrahigh-Molecular-Weight Polyethylene Fibers
by Jong-Hwan Yun, Yu-Jae Jeon and Min-Soo Kang
Molecules 2022, 27(18), 5752; https://doi.org/10.3390/molecules27185752 - 06 Sep 2022
Cited by 4 | Viewed by 1732
Abstract
In this study, we calculated the elastic properties of polypropylene composites mixed with ultrahigh-molecular-weight polyethylene (UHMWPE) fibers. We applied micromechanics models that use numerical analysis, conducted finite element analysis using the homogenization method, and comparatively analyzed the characteristics of polypropylene (PP) containing UHMWPE [...] Read more.
In this study, we calculated the elastic properties of polypropylene composites mixed with ultrahigh-molecular-weight polyethylene (UHMWPE) fibers. We applied micromechanics models that use numerical analysis, conducted finite element analysis using the homogenization method, and comparatively analyzed the characteristics of polypropylene (PP) containing UHMWPE fibers as reinforcement. The results demonstrate that elastic properties improved as the volume fraction of UHMWPE fiber increased. It was confirmed that the fibers had anisotropic elastic properties due to the shape of the fibers. In addition, it is necessary to compare these findings with future experimental results to obtain data for developing UHMWPE–PP composites. Full article
(This article belongs to the Special Issue Computational Chemistry for Material Research)
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