Molecular Dynamics Simulations of Dimethyl Sulfoxide and Dimethyl Sulfoxide−Water Mixture

2001 ◽  
Vol 105 (10) ◽  
pp. 1702-1710 ◽  
Author(s):  
Aleksey Vishnyakov ◽  
Alexander P. Lyubartsev ◽  
Aatto Laaksonen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dimethyl Sulfoxide ◽  
Water Mixture ◽  
Dynamics Simulations

Solvation of cholesterol in different solvents: a molecular dynamics simulation study

2020 ◽  
Vol 22 (3) ◽  
pp. 1154-1167 ◽  
Author(s):  
Khair Bux ◽  
Syed Tarique Moin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dimethyl Sulfoxide ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dynamical Properties ◽  
Dynamics Simulations

Molecular dynamics simulations were applied to an isolated cholesterol immersed in four different solvents of varying polarity, such as water, methanol, dimethyl sulfoxide and benzene, to gain insights into the structural and dynamical properties.

scholarly journals Insight into Cellulose Dissolution with the Tetrabutylphosphonium Chloride–Water Mixture using Molecular Dynamics Simulations

Polymers ◽  
2020 ◽  
Vol 12 (3) ◽  
pp. 627 ◽  
Author(s):  
Brad Crawford ◽  
Ahmed E. Ismail
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulations ◽  
Water Solution ◽  
Water Concentration ◽  
High Water ◽  
Water Mixture ◽  
Cellulose Dissolution ◽  
Working Together ◽  
Dynamics Simulations

All-atom molecular dynamics simulations are utilized to determine the properties and mechanisms of cellulose dissolution using the ionic liquid tetrabutylphosphonium chloride (TBPCl)–water mixture, from 63.1 to 100 mol % water. The hydrogen bonding between small and large cellulose bundles with 18 and 88 strands, respectively, is compared for all concentrations. The Cl, TBP, and water enable cellulose dissolution by working together to form a cooperative mechanism capable of separating the cellulose strands from the bundle. The chloride anions initiate the cellulose breakup, and water assists in delaying the cellulose strand reformation; the TBP cation then more permanently separates the cellulose strands from the bundle. The chloride anion provides a net negative pairwise energy, offsetting the net positive pairwise energy of the peeling cellulose strand. The TBP–peeling cellulose strand has a uniquely favorable and potentially net negative pairwise energy contribution in the TBPCl–water solution, which may partially explain why it is capable of dissolving cellulose at moderate temperatures and high water concentrations. The cellulose dissolution declines rapidly with increasing water concentration as hydrogen bond lifetimes of the chloride–cellulose hydroxyl hydrogens fall below the cellulose’s largest intra-strand hydrogen bonding lifetime.

An improved dimethyl sulfoxide force field for molecular dynamics simulations

2003 ◽  
Vol 374 (3-4) ◽  
pp. 201-205 ◽  
Author(s):  
Patrice Bordat ◽  
Javier Sacristan ◽  
Dirk Reith ◽  
Séverine Girard ◽  
Alice Glättli ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Dimethyl Sulfoxide ◽  
Dynamics Simulations

scholarly journals Mechanism responsible for intercalation of dimethyl sulfoxide in kaolinite: Molecular dynamics simulations

2018 ◽  
Vol 151 ◽  
pp. 46-53 ◽  
Author(s):  
Shuai Zhang ◽  
Qinfu Liu ◽  
Hongfei Cheng ◽  
Feng Gao ◽  
Cun Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dimethyl Sulfoxide ◽  
Dynamics Simulations

An Effective Force Field for Molecular Dynamics Simulations of Dimethyl Sulfoxide and Dimethyl Sulfoxide−Water Mixtures

2004 ◽  
Vol 108 (4) ◽  
pp. 1436-1445 ◽  
Author(s):  
Daan P. Geerke ◽  
Chris Oostenbrink ◽  
Nico F. A. van der Vegt ◽  
Wilfred F. van Gunsteren
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Dimethyl Sulfoxide ◽  
Effective Force ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document