scholarly journals Interfacial Structure, Thermodynamics, and Electrostatics of Aqueous Methanol Solutions via Molecular Dynamics Simulations Using Charge Equilibration Models

2009 ◽  
Vol 113 (27) ◽  
pp. 9241-9254 ◽  
Author(s):  
Sandeep Patel ◽  
Yang Zhong ◽  
Brad A. Bauer ◽  
Joseph E. Davis
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interfacial Structure ◽  
Aqueous Methanol ◽  
Charge Equilibration ◽  
Methanol Solutions ◽  
Dynamics Simulations ◽  
Aqueous Methanol Solutions

Interfacial structure and orientation of confined ionic liquids on charged quartz surfaces

2014 ◽  
Vol 16 (42) ◽  
pp. 23329-23339 ◽  
Author(s):  
Yong-Lei Wang ◽  
Aatto Laaksonen
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Interfacial Structure ◽  
Dynamics Simulations

Atomistic molecular dynamics simulations have been performed to study microscopic ionic structures and orientational preferences of absorbed [BMIM] cations and four paired anions ([BF4], [PF6], [TFO] and [TF2N]) on quartz surfaces.

Sign in / Sign up

Export Citation Format

Share Document