Molecular dynamics simulation of gaseous nitroaromatic compounds interacting with silica surfaces under various humidity conditions

Applied Surface Science ◽

10.1016/j.apsusc.2018.05.111 ◽

2018 ◽

Vol 455 ◽

pp. 533-542 ◽

Cited By ~ 2

Author(s):

Sarah Khanniche ◽

Didier Mathieu ◽

Christelle Barthet ◽

Franck Pereira ◽

Lionel Hairault

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Nitroaromatic Compounds ◽

Dynamics Simulation ◽

Silica Surfaces

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Density Functional Theory and Molecular Dynamics Simulation of Poly(dimethylsiloxane) Melts near Silica Surfaces

Macromolecules ◽

10.1021/ma051001k ◽

2005 ◽

Vol 38 (20) ◽

pp. 8562-8573 ◽

Cited By ~ 5

Author(s):

Shyamal K. Nath ◽

Amalie L. Frischknecht ◽

John G. Curro ◽

John D. McCoy

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Density Functional ◽

Dynamics Simulation ◽

Functional Theory ◽

Silica Surfaces

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Synergistic Adsorption of Polyaromatic Compounds on Silica Surfaces Studied by Molecular Dynamics Simulation

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b10907 ◽

2018 ◽

Vol 122 (8) ◽

pp. 4290-4299 ◽

Cited By ~ 18

Author(s):

Yong Xiong ◽

Zhen Li ◽

Tiantian Cao ◽

Shengming Xu ◽

Shiling Yuan ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Silica Surfaces

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Adsorption of a Polyaromatic Compound on Silica Surfaces from Organic Solvents Studied by Molecular Dynamics Simulation and AFM Imaging

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b11763 ◽

2017 ◽

Vol 121 (9) ◽

pp. 5020-5028 ◽

Cited By ~ 30

Author(s):

Yong Xiong ◽

Tiantian Cao ◽

Qian Chen ◽

Zhen Li ◽

Yue Yang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Organic Solvents ◽

Dynamics Simulation ◽

Silica Surfaces ◽

Afm Imaging

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Effects of Silica Surfaces on the Structure and Dynamics of Room-Temperature Ionic Liquids: A Molecular Dynamics Simulation Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b10567 ◽

2017 ◽

Vol 122 (1) ◽

pp. 624-634 ◽

Cited By ~ 18

Author(s):

Tamisra Pal ◽

Constantin Beck ◽

Dominik Lessnich ◽

Michael Vogel

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Room Temperature ◽

Dynamics Simulation ◽

Room Temperature Ionic Liquids ◽

Silica Surfaces ◽

Structure And Dynamics

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Adsorption of C5Pe molecules on silica surfaces with different hydrophobicity studied by molecular dynamics simulation

Applied Surface Science ◽

10.1016/j.apsusc.2019.143624 ◽

2019 ◽

Vol 495 ◽

pp. 143624 ◽

Cited By ~ 7

Author(s):

Deluo Ji ◽

Gang Liu ◽

Xiaolai Zhang ◽

Changqiao Zhang ◽

Shiling Yuan

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Silica Surfaces

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Molecular dynamics simulation of dense carbon dioxide fluid on amorphous silica surfaces

Journal of Colloid and Interface Science ◽

10.1016/j.jcis.2005.10.002 ◽

2006 ◽

Vol 297 (1) ◽

pp. 38-44 ◽

Cited By ~ 14

Author(s):

Xiaoning Yang ◽

Zhijun Xu ◽

Cuijuan Zhang

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Amorphous Silica ◽

Dynamics Simulation ◽

Silica Surfaces ◽

Dense Carbon Dioxide

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Molecular Dynamics Simulation of Interaction between Supercritical CO2Fluid and Modified Silica Surfaces

The Journal of Physical Chemistry C ◽

10.1021/jp711964e ◽

2008 ◽

Vol 112 (33) ◽

pp. 12815-12824 ◽

Cited By ~ 26

Author(s):

Yan Qin ◽

Xiaoning Yang ◽

Yongfang Zhu ◽

Jialun Ping

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Modified Silica ◽

Silica Surfaces

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Rotational dynamics and velocity segregation in plastic KCIO4: a molecular dynamics simulation

Molecular Physics ◽

10.1080/00268979809482256 ◽

1998 ◽

Vol 93 (5) ◽

pp. 703-711

Author(s):

F. AFFOUARD ◽

PH. DEPONDT

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Rotational Dynamics ◽

Dynamics Simulation

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Molecular dynamics simulation of the dynamics of supercooled silica

Philosophical Magazine B ◽

10.1080/014186398259374 ◽

1998 ◽

Vol 77 (2) ◽

pp. 297-303 ◽

Cited By ~ 24

Author(s):

J. Horbach, W. Kob, K. Binder

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation

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ACPD ligands for glutamic receptors : conformational analysis by NMR spectroscopy and molecular dynamics. Simulation in water of glutamic acid analogues containing a cyclopentane ring

Journal de Chimie Physique ◽

10.1051/jcp/1995921809 ◽

1995 ◽

Vol 92 ◽

pp. 1809-1812

Author(s):

V Larue ◽

J Gharby-Benarous ◽

D Todeschi ◽

F Acher ◽

R Azerad ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Nmr Spectroscopy ◽

Conformational Analysis ◽

Glutamic Acid ◽

Dynamics Simulation ◽

Cyclopentane Ring

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