The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics

Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data

The Journal of Chemical Physics ◽

10.1063/1.4985903 ◽

2017 ◽

Vol 147 (16) ◽

pp. 161719 ◽

Cited By ~ 9

Author(s):

Chen Chen ◽

Christopher Arntsen ◽

Gregory A. Voth

Keyword(s):

Experimental Data ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Force Fields ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Reactive Force ◽

Reactive Force Fields

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Molecular Dynamics Simulation of Silicon Dioxide Etching by Hydrogen Fluoride Using the Reactive Force Field

ACS Omega ◽

10.1021/acsomega.1c01824 ◽

2021 ◽

Author(s):

Dong Hyun Kim ◽

Seung Jae Kwak ◽

Jae Hun Jeong ◽

Suyoung Yoo ◽

Sang Ki Nam ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Silicon Dioxide ◽

Force Field ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Reactive Force ◽

Reactive Force Field

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Reactive force-field molecular dynamics simulation for the surface reaction of SiH (x = 2–4) species on Si(1 0 0)-(2 × 1):H surfaces in chemical vapor deposition processes

Computational Materials Science ◽

10.1016/j.commatsci.2022.111193 ◽

2022 ◽

Vol 204 ◽

pp. 111193

Author(s):

Naoya Uene ◽

Takuya Mabuchi ◽

Masaru Zaitsu ◽

Shigeo Yasuhara ◽

Takashi Tokumasu

Keyword(s):

Molecular Dynamics ◽

Chemical Vapor Deposition ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Vapor Deposition ◽

Surface Reaction ◽

Chemical Vapor ◽

Dynamics Simulation ◽

Reactive Force ◽

Deposition Processes

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Thermodynamic, structural, and mechanical properties of fluoropolymers from molecular dynamics simulation: Comparison of force fields

Chemical Engineering Science ◽

10.1016/j.ces.2019.05.007 ◽

2019 ◽

Vol 205 ◽

pp. 332-340 ◽

Cited By ~ 3

Author(s):

Erez Tamir ◽

Arieh Sidess ◽

Simcha Srebnik

Keyword(s):

Mechanical Properties ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Fields ◽

Dynamics Simulation

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Dataset of molecular dynamics simulation trajectories of amino-acid solutions with various force fields, water models and modified force field parameters

Data in Brief ◽

10.1016/j.dib.2020.105483 ◽

2020 ◽

Vol 30 ◽

pp. 105483

Author(s):

Jiří Průša ◽

Michal Cifra

Keyword(s):

Molecular Dynamics ◽

Amino Acid ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Force Fields ◽

Dynamics Simulation ◽

Acid Solutions ◽

Amino Acid Solutions ◽

Water Models ◽

Force Field Parameters

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Understanding the phase separation of N2/H2O and CO2/H2O binary systems through reactive force fields-based molecular dynamics simulations

Journal of Applied Physics ◽

10.1063/1.5066585 ◽

2018 ◽

Vol 124 (23) ◽

pp. 235901 ◽

Cited By ~ 1

Author(s):

Li Lv ◽

Li Zhang ◽

Mingli Yang

Keyword(s):

Molecular Dynamics ◽

Phase Separation ◽

Molecular Dynamics Simulations ◽

Binary Systems ◽

Force Fields ◽

Reactive Force ◽

Reactive Force Fields ◽

Dynamics Simulations

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Molecular Dynamics Simulation Studies of H Diffusion in SOFC Anode Using Reactive Force Field

ECS Transactions ◽

10.1149/05701.2649ecst ◽

2013 ◽

Vol 57 (1) ◽

pp. 2649-2654

Author(s):

L. C. Saha ◽

K. Nakao ◽

H. Kohno ◽

T. Ishimoto ◽

M. Koyama

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Dynamics Simulation ◽

Simulation Studies ◽

Reactive Force ◽

Reactive Force Field ◽

Sofc Anode

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Validation of Force Fields of Rubber through Glass-Transition Temperature Calculation by Microsecond Atomic-Scale Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.5b10789 ◽

2016 ◽

Vol 120 (7) ◽

pp. 1367-1379 ◽

Cited By ~ 25

Author(s):

Pragati Sharma ◽

Sudip Roy ◽

Hossein Ali Karimi-Varzaneh

Keyword(s):

Molecular Dynamics ◽

Glass Transition ◽

Transition Temperature ◽

Glass Transition Temperature ◽

Molecular Dynamics Simulation ◽

Force Fields ◽

Atomic Scale ◽

Dynamics Simulation ◽

Temperature Calculation

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Structure of liquid ethylene glycol: A molecular dynamics simulation study with different force fields

The Journal of Chemical Physics ◽

10.1063/1.1340605 ◽

2001 ◽

Vol 114 (7) ◽

pp. 3187-3199 ◽

Cited By ~ 70

Author(s):

L. Saiz ◽

J. A. Padró ◽

E. Guàrdia

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ethylene Glycol ◽

Simulation Study ◽

Force Fields ◽

Dynamics Simulation ◽

Structure Of Liquid

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Structural and Dynamic Properties of the CAGQW Peptide in Water: A Molecular Dynamics Simulation Study Using Different Force Fields

The Journal of Physical Chemistry B ◽

10.1021/jp0475077 ◽

2004 ◽

Vol 108 (48) ◽

pp. 18734-18742 ◽

Cited By ~ 13

Author(s):

D. Roccatano ◽

W. M. Nau ◽

M. Zacharias

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Force Fields ◽

Dynamic Properties ◽

Dynamics Simulation

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