How Different Are the Characteristics of Aqueous Solutions of tert-Butyl Alcohol and Trimethylamine-N-Oxide? A Molecular Dynamics Simulation Study

2018 ◽  
Vol 122 (34) ◽  
pp. 8220-8232 ◽  
Author(s):  
Dibyendu Bandyopadhyay ◽  
Yash Kamble ◽  
Niharendu Choudhury
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Simulation Study ◽  
Butyl Alcohol ◽  
Dynamics Simulation ◽  
Tert Butyl ◽  
Tert Butyl Alcohol

scholarly journals Molecular dynamics simulation of aqueous solutions of trimethylamine-N-oxide and tert-butyl alcohol

2003 ◽  
Vol 5 (21) ◽  
pp. 4905 ◽  
Author(s):  
Arianna Fornili ◽  
Monica Civera ◽  
Maurizio Sironi ◽  
Sandro L. Fornili
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Butyl Alcohol ◽  
Dynamics Simulation ◽  
Tert Butyl ◽  
Tert Butyl Alcohol

scholarly journals Molecular Dynamics Simulation Study of the Early Stages of Nucleation of Iron Oxyhydroxide Nanoparticles in Aqueous Solutions

2015 ◽  
Vol 119 (33) ◽  
pp. 10630-10642 ◽  
Author(s):  
Hengzhong Zhang ◽  
Glenn A. Waychunas ◽  
Jillian F. Banfield
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Iron Oxyhydroxide ◽  
Early Stages

Understanding the pH-Dependent Behavior of Graphene Oxide Aqueous Solutions: A Comparative Experimental and Molecular Dynamics Simulation Study

Langmuir ◽  
2011 ◽  
Vol 28 (1) ◽  
pp. 235-241 ◽  
Author(s):  
Chih-Jen Shih ◽  
Shangchao Lin ◽  
Richa Sharma ◽  
Michael S. Strano ◽  
Daniel Blankschtein
Keyword(s):  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dependent Behavior ◽  
Ph Dependent

Molecular dynamics simulation study of distribution and dynamics of aqueous solutions of uranyl ions: the effect of varying temperature and concentration

2015 ◽  
Vol 17 (41) ◽  
pp. 27840-27850 ◽  
Author(s):  
Manish Chopra ◽  
Niharendu Choudhury
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Uranyl Ions ◽  
Orientational Distribution ◽  
Dynamics Simulations

Orientational distribution and dynamics of aqueous solutions of uranyl ions are studied at different concentrations and temperatures using molecular dynamics simulations.

Hydrogen bonding analysis of glycerol aqueous solutions: A molecular dynamics simulation study

2009 ◽  
Vol 146 (1-2) ◽  
pp. 23-28 ◽  
Author(s):  
Cong Chen ◽  
Wei Zhong Li ◽  
Yong Chen Song ◽  
Jian Yang
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Bonding Analysis

Influence of Nitric Acid on Uranyl Nitrate Association in Aqueous Solutions: A Molecular Dynamics Simulation Study

2010 ◽  
Vol 28 (1) ◽  
pp. 1-18 ◽  
Author(s):  
Xianggui Ye ◽  
R. Bryan Smith ◽  
Shengting Cui ◽  
Valmor de Almeida ◽  
Bamin Khomami
Keyword(s):  
Molecular Dynamics ◽  
Nitric Acid ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Simulation Study ◽  
Uranyl Nitrate ◽  
Dynamics Simulation

Dynamics of actinyl ions in water: a molecular dynamics simulation study

2014 ◽  
Vol 16 (17) ◽  
pp. 8060-8069 ◽  
Author(s):  
Surya Prakash Tiwari ◽  
Neeraj Rai ◽  
Edward J. Maginn
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Separation Processes

The dynamics of actinyl ions (AnO2n+) in aqueous solutions is important not only for the design of advanced separation processes but also for understanding the fate of actinides in the environment.

Protonation-modulated localization of excess electrons in histidine aqueous solutions revealed by ab initio molecular dynamics simulations: anion-centered versus cation-centered localization

2017 ◽  
Vol 19 (21) ◽  
pp. 13807-13818
Author(s):  
Liang Gao ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Excess Electrons ◽  
Dynamics Simulations

In this work, we present an ab initio molecular dynamics simulation study on the interaction of an excess electron (EE) with histidine in its aqueous solution.

Molecular dynamics simulation study of associations in aqueous solutions of quinuclidine

1990 ◽  
Vol 112 (1) ◽  
pp. 86-93 ◽  
Author(s):  
Arnold Maliniak ◽  
Aatto Laaksonen ◽  
Jouko Korppi-Tommola
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Simulation Study ◽  
Dynamics Simulation
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