Polymer interfaces with carbon nanostructures: First principles density functional theory and molecular dynamics study of polyetheretherketone adsorption on graphene and nanotubes

The fluctuation dynamics of amine stretching frequencies, hydrogen bonds, dangling N–D bonds, and the orientation profile of the amine group of methylamine (MA) were investigated under ambient conditions by means of dispersion-corrected density functional theory-based first principles molecular dynamics (FPMD) simulations.

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Hydration Structure of Pb(II) from Density Functional Theory Studies and First-Principles Molecular Dynamics

Acta Chimica Sinica ◽

10.6023/a13040368 ◽

2013 ◽

Vol 71 (09) ◽

pp. 20130914 ◽

Cited By ~ 1

Author(s):

Juan Wang ◽

Shuwei Xia ◽

Liangmin Yu

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Functional Theory ◽

Hydration Structure ◽

First Principles Molecular Dynamics

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First principles electronic structure calculation and simulation of the evolution of radiation defects in plutonium by the density functional theory and the molecular dynamics approach

The Physics of Metals and Metallography ◽

10.1134/s0031918x13130012 ◽

2013 ◽

Vol 114 (13) ◽

pp. 1087-1122 ◽

Cited By ~ 9

Author(s):

V. I. Anisimov ◽

V. V. Dremov ◽

M. A. Korotin ◽

G. N. Rykovanov ◽

V. V. Ustinov

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Electronic Structure ◽

First Principles ◽

Density Functional ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Radiation Defects ◽

Functional Theory ◽

The Density Functional Theory

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C2N: an excellent two-dimensional monolayer membrane for He separation

Journal of Materials Chemistry A ◽

10.1039/c5ta05700k ◽

2015 ◽

Vol 3 (42) ◽

pp. 21351-21356 ◽

Cited By ~ 93

Author(s):

Lei Zhu ◽

Qingzhong Xue ◽

Xiaofang Li ◽

Tiantian Wu ◽

Yakang Jin ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Md Simulations ◽

Separation Performance ◽

Two Dimensional ◽

Functional Theory

Using the first-principles density functional theory (DFT) and molecular dynamics (MD) simulations, we investigate the He separation performance of a porous C2N monolayer synthesized recently.

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Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

Journal of Materials Chemistry A ◽

10.1039/c8ta02627k ◽

2018 ◽

Vol 6 (23) ◽

pp. 11022-11036 ◽

Cited By ~ 55

Author(s):

Bohayra Mortazavi ◽

Masoud Shahrokhi ◽

Xiaoying Zhuang ◽

Timon Rabczuk

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Single Layer ◽

Functional Theory ◽

Ion Storage ◽

Ca Ions ◽

Dynamics Simulations

We conducted density functional theory and classical molecular dynamics simulations to study the mechanical, thermal conductivity and stability, electronic and optical properties of single-layer boron–graphdiyne, a novel synthesized 2D material. Our first-principles results reveal the outstanding prospect of boron–graphdiyne as an anode material with ultrahigh charge capacities for Li, Na and Ca ions storage.

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In search of new reconstructions of (001) α-quartz surface: a first principles study

RSC Advances ◽

10.1039/c4ra10726h ◽

2014 ◽

Vol 4 (98) ◽

pp. 55599-55603 ◽

Cited By ~ 17

Author(s):

Oleksandr I. Malyi ◽

Vadym V. Kulish ◽

Clas Persson

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Quartz Surface ◽

Functional Theory ◽

First Principles Study ◽

Dynamics Simulations

Using Born–Oppenheimer molecular dynamics simulations and “static” density functional theory calculations, reconstructions of the (001) α-quartz surface are studied in detail.

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