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] Molecular dynamics and density functional studies of substrate binding and catalysis of arginine deiminase
Wang, Canhui
Xu, Dingguo
Zhang, Lidong
Xie, Daiqian
Guo, Hua
JOURNAL OF PHYSICAL CHEMISTRY B, 2007, 111 (12): : 3267 - 3273
[32] Quantifying the Structure of Water and Hydrated Monovalent Ions by Density Functional Theory-Based Molecular Dynamics
Zhou, Ke
Qian, Chen
Liu, Yilun
JOURNAL OF PHYSICAL CHEMISTRY B, 2022, 126 (49): : 10471 - 10480
[33] Uncovering the effect of molecular structure on the rheology of welan gum by viscoelastic characterization, density functional theory and molecular dynamics simulation
Guo, Yalong
Liao, Qingyu
Ren, Huimin
Zhou, Ziyu
Wang, Yixin
Ma, Aiqin
Zhang, Hongbin
FOOD HYDROCOLLOIDS, 2025, 163
[34] Molecular dynamics and density functional theory study on relationship between structure of imidazoline derivatives and inhibition performance
Xia, Shuwei
Qiu, Meng
Yu, Liangmin
Liu, Fuguo
Zhao, Haizhou
CORROSION SCIENCE, 2008, 50 (07) : 2021 - 2029
[35] Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory
Calio, Paul B.
Truhlar, Donald G.
Gagliardi, Laura
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2022, 18 (02) : 614 - 622
[36] Nonadiabatic molecular dynamics with time-domain density functional theory
Prezhdo, Oleg
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
[37] Melting slope of MgO from molecular dynamics and density functional theory
Tangney, Paul
Scandolo, Sandro
JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (12):
[38] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
CAR, R
PARRINELLO, M
PHYSICAL REVIEW LETTERS, 1985, 55 (22) : 2471 - 2474
[39] Density functional theory and molecular dynamics simulations for resistive switching research
Villena, Marco A.
Kaya, Onurcan
Schwingenschlogl, Udo
Roche, Stephan
Lanza, Mario
MATERIALS SCIENCE & ENGINEERING R-REPORTS, 2024, 160
[40] Density functional theory-based molecular dynamics of biological systems
Carloni, Paolo
2002, Wiley-VCH Verlag (21):

← 1 2 3 4 5 →