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

Molecular Dynamics Simulation of the Aggregation Patterns in Aqueous Solutions of Bile Salts at Physiological Conditions

2015 ◽  
Vol 119 (51) ◽  
pp. 15631-15643 ◽  
Author(s):  
Fatmegyul Mustan ◽  
Anela Ivanova ◽  
Galia Madjarova ◽  
Slavka Tcholakova ◽  
Nikolai Denkov
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Bile Salts ◽  
Dynamics Simulation ◽  
Physiological Conditions

Structures of Cationic and Anionic Polyelectrolytes in Aqueous Solutions: The Sign Effect

Soft Matter ◽  
2022 ◽  
Author(s):  
Chengjiang Lin ◽  
Hao Wei ◽  
Hongfei Li ◽  
Xiaozheng Duan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Dynamics Simulation ◽  
Solvation Effects ◽  
Cationic Polyelectrolytes ◽  
Sign Effect

In this study, we use molecular dynamics simulation to explore the structures of anionic and cationic polyelectrolytes in aqueous solutions. We first confirm the significantly stronger solvation effects of single...

Molecular dynamics simulation of homogeneous nucleation of supersaturated potassium chloride (KCl) in aqueous solutions

CrystEngComm ◽  
2019 ◽  
Vol 21 (48) ◽  
pp. 7507-7518 ◽  
Author(s):  
Soroush Ahmadi ◽  
Yuanyi Wu ◽  
Sohrab Rohani
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Potassium Chloride ◽  
Homogeneous Nucleation ◽  
Md Simulation ◽  
Crystal Nucleation ◽  
Dynamics Simulation

Molecular dynamics (MD) simulation is used to investigate the mechanism of crystal nucleation of potassium chloride (KCl) in a supersaturated aqueous solution at 293 K and 1 atm.

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