Molecular Simulations in Materials Science

Molecular Simulations in Materials Science

 

Deadline for Submission: 2017-12-31

Guest Editor:
Professor Huai Sun
School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, P. R. China
Research Interests: Force field methods and parameterizations; Applications of enhanced sampling techniques; Prediction of physical properties of soft matters and interfaces using molecular simulations

Special Issue Information

Dear Colleagues,
    Although the fundamental challenge of pursuing simulation accuracy and efficiency is the same in both life sciences and materials sciences, molecular simulations in materials have special concerns because of significant diversity in the substances of interest and the broad range of thermodynamic conditions applied. Materials include many types of substances, such as fluids, polymers, liquid crystals, colloids, gels, grains, metals, alloys, semiconductors, silicates, oxides, clays, and minerals. The thermodynamic, transport, and mechanical properties of materials are strongly dependent on conditions such as material composition, temperature, and pressure. Due to these special concerns, the underlying interaction models are diverse, and new simulation methods are often required to get statistically meaningful results.

    As a relatively new technology, molecular simulation is still undergoing rapid development. Over the recent decade, there have been significant advances in sampling techniques and interaction models, as well as numerous applications. This special issue focuses on the advances of molecular simulations in materials science. We invite experts from around the world to present their latest work on theory, method, interaction model, and applications in subjects related to materials. We hope that this special issue presents an overview of the current status of molecular simulations in materials science and stimulates further advances in this exciting frontier.

Professor Huai Sun
Guest Editor

Submission
    Manuscripts should be submitted online at http://www.whxb.pku.edu.cn/journalx_wlhx_en/authorLogOn.action. Manuscripts can be submitted until the deadline. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles, communications and perspectives are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office (whxb@pku.edu.cn) for announcement on this website. Manuscripts written in English or Chinese can be accepted.
    Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere. All manuscripts are refereed through a peer-review process. We do not charge any fees from authors.

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Reaction Mechanisms in the Thermal Decomposition of CL-20 Revealed by ReaxFF Molecular Dynamics Simulations   Collect   
Chunxing REN,Xiaoxia LI,Li GUO
Acta Phys. -Chim. Sin.   2018,34(10 ):1151 -1162. DOI:10.3866/PKU.WHXB201802261
Abstract  (495 HTML2 PDF(pc) (898KB)(128
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A Molecular Dynamics Study of Carbon Dimerization on Cu(111) Surface with Optimized DFTB Parameters   Collect   
Di YIN,Zongyang QIU,Pai LI,Zhenyu LI
Acta Phys. -Chim. Sin.   2018,34(10 ):1116 -1123. DOI:10.3866/PKU.WHXB201801151
Abstract  (571 HTML0 PDF(pc) (1262KB)(167
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Deformation of Polymer-Grafted Janus Nanosheet: A Dissipative Particle Dynamic Simulations Study   Collect   
Teng LU,Yongxiang ZHOU,Hongxia GUO
Acta Phys. -Chim. Sin.   2018,34(10 ):1144 -1150. DOI:10.3866/PKU.WHXB201802122
Abstract  (337 HTML2 PDF(pc) (2356KB)(117
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Selective Permeation of Gas Molecules through a Two-Dimensional Graphene Nanopore   Collect   
Chengzhen SUN,Bofeng BAI
Acta Phys. -Chim. Sin.   2018,34(10 ):1136 -1143. DOI:10.3866/PKU.WHXB201801301
Abstract  (390 HTML0 PDF(pc) (1143KB)(133
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Influence of Photoisomerization on Binding Energy and Conformation of Azobenzene-Containing Host-Guest Complex   Collect   
Pingying LIU,Chunyan LIU,Qian LIU,Jing MA
Acta Phys. -Chim. Sin.   2018,34(10 ):1171 -1178. DOI:10.3866/PKU.WHXB201803024
Abstract  (434 HTML6 PDF(pc) (1634KB)(117
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Microscopic Investigation of Ethylene Carbonate Interface: A Molecular Dynamics and Vibrational Spectroscopic Study   Collect   
Lin WANG,Liang XIN,Tatsuya ISHIYAMA,Qiling PENG,Shen YE,Akihiro MORITA
Acta Phys. -Chim. Sin.   2018,34(10 ):1124 -1135. DOI:10.3866/PKU.WHXB201801291
Abstract  (397 HTML7 PDF(pc) (1352KB)(166
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Molecular Simulations in Materials Science   Collect   
Huai SUN
Acta Phys. -Chim. Sin.   2018,34(10 ):1095 -1096. DOI:10.3866/PKU.WHXB201803291
Abstract  (253 HTML0 PDF(pc) (177KB)(133
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Free Energy Change of Micelle Formation for Sodium Dodecyl Sulfate from a Dispersed State in Solution to Complete Micelles along Its Aggregation Pathways Evaluated by Chemical Species Model Combined with Molecular Dynamics Calculations   Collect   
Noriyuki YOSHII,Mika KOMORI,Shinji KAWADA,Hiroaki TAKABAYASHI,Kazushi FUJIMOTO,Susumu OKAZAKI
Acta Phys. -Chim. Sin.   2018,34(10 ):1163 -1170. DOI:10.3866/PKU.WHXB201802271
Abstract  (304 HTML2 PDF(pc) (1773KB)(119
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On the Simulation of Complex Reactions Using Replica Exchange Molecular Dynamics (REMD)   Collect   
Liang XIN,Huai SUN
Acta Phys. -Chim. Sin.   2018,34(10 ):1179 -1188. DOI:10.3866/PKU.WHXB201803161
Abstract  (410 HTML1 PDF(pc) (2347KB)(99
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Simple Ligand Modifications to Modulate the Activity of Ruthenium Catalysts for CO2 Hydrogenation: Trans Influence of Boryl Ligands and Nature of Ru―H Bond   Collect   
Tian LIU,Jun LI,Weijia LIU,Yudan ZHU,Xiaohua LU
Acta Phys. -Chim. Sin.   2018,34(10 ):1097 -1105. DOI:10.3866/PKU.WHXB201712131
Abstract  (416 HTML1 PDF(pc) (1633KB)(133
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Efficient Calculation of Absorption Spectra in Solution: Approaches for Selecting Representative Solvent Configurations and for Reducing the Number of Explicit Solvent Molecules   Collect   
Bai XUE,Tiannan CHEN,J. Ilja SIEPMANN
Acta Phys. -Chim. Sin.   2018,34(10 ):1106 -1115. DOI:10.3866/PKU.WHXB201701083
Abstract  (243 HTML3 PDF(pc) (1273KB)(88
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