Simulating the ultrathin layer structure of dichloromethane on a solid substrate by means of density functional theory and molecular dynamics

被引：1

作者：

Zubkov, V. V. ^{[1
]}

Komarov, P. V. ^{[1
,2
]}

机构：

[1] Tver State Univ, Tver 170100, Russia

[2] Russian Acad Sci, Inst Organoelemental Cpds, Moscow 119991, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 86卷 / 07期

基金：

俄罗斯基础研究基金会;

关键词：

density functional theory; molecular dynamic; thin films; adsorption; COMPUTER-SIMULATION; SOFT MATERIALS; HARD-SPHERES; ENERGY; NANOCOMPOSITES; POLYSTYRENE; SILICATES; MEMBRANES; COMPASS; FLUIDS;

D O I：

10.1134/S0036024412070357

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Calculations and a comparison analysis of the density profiles of an ultrathin layer of dichloromethane on three types of solid flat substrates are performed using the functional density and atomistic molecular dynamics approaches. The efficiency of using these techniques as mutually complementary ways of describing the structural properties of nanosized surface layers is demonstrated.

引用

页码：1109 / 1115

页数：7

共 50 条

[31] Density functional theory for efficient ab initio molecular dynamics simulations in solution
Fattebert, JL
Gygi, F
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2002, 23 (06) : 662 - 666
[32] Pore size analysis of carbons with heterogeneous kernels from reactive molecular dynamics model and quenched solid density functional theory
Lucena, S. M. P.
Oliveira, J. C. A.
Goncalves, D. V.
Silvino, P. F. G.
Dantas, S.
Neimark, A. V.
CARBON, 2021, 183 : 672 - 684
[33] Molecular structure, spectroscopic, and density functional theory studies of o-Dianisidine
Evecen, Meryem
Tanak, Hasan
Dege, Necmi
Kara, Mehmet
Dogan, Onur Erman
Agar, Erbil
MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 2017, 648 (01) : 183 - 201
[34] Molecular dynamics and density functional study of the structure of hairy particles at a hard wall
Borowko, M.
Rzysko, W.
Sokolowski, S.
Pizio, O.
JOURNAL OF MOLECULAR LIQUIDS, 2018, 270 : 191 - 202
[35] Structure of the Interface between Lithium-Rich Spodumene and Saltwater by Density Functional Theory Calculations and Molecular Dynamics Simulations
Quezada, Gonzalo R.
Toledo, Pedro G.
JOURNAL OF PHYSICAL CHEMISTRY C, 2020, 124 (02) : 1446 - 1457
[36] Computational Studies of Toluene, Methyl Ethyl Ketone, Lubricating and Their Blends: a Combination of Density Functional Theory and Molecular Dynamics
Xin Yi-Shuang
Yin Feng-Xiang
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2019, 38 (08) : 1251 - 1265
[37] Adsorption mechanism of cefradine on three microplastics: A combined molecular dynamics simulation and density functional theory calculation study
Zhao, Gaolu
Li, Wanting
Xu, Chuanhao
Qin, Qingsong
Fan, Wenjie
Li, Xuehua
Zhao, Dan
SCIENCE OF THE TOTAL ENVIRONMENT, 2024, 951
[38] Density functional theory and ab initio molecular dynamics investigation of hydronium interactions with graphene
Mohammadi, Saeed Seif
Brennan, Mathew
Oberoi, Amandeep
Vagh, Hardik
Spencer, Michelle
Kumar, T. J. Dhilip
Andrews, John
1ST INTERNATIONAL CONFERENCE ON ENERGY AND POWER, ICEP2016, 2017, 110 : 518 - 522
[39] Segregation and Internal Structures in the Bimetallic Clusters: Density Functional Theory and Molecular Dynamics Simulation
Ryu, Ji Hoon
Kim, Hyun You
Kim, Da Hye
Choi, Si Kyung
Lee, Hyuck Mo
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 2009, 9 (04) : 2553 - 2557
[40] Molecular dynamics and density functional theory simulations of cesium and strontium adsorption on illite/ smectite
Zhang, Kun
Li, Hailong
Li, Zhanguo
Qi, Sheng
Cui, Shengyang
Chen, Wenzhuo
Wang, Shanqiang
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY, 2022, 331 (07) : 2983 - 2992

← 1 2 3 4 5 →