A study of aqueous solutions of lanthanide ions by molecular dynamics simulation withab initioeffective pair potentials

2001 ◽  
Vol 115 (10) ◽  
pp. 4750-4765 ◽  
Author(s):  
Franca Maria Floris ◽  
Alessandro Tani
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Lanthanide Ions ◽  
Dynamics Simulation ◽  
Pair Potentials

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.

scholarly journals High-precision molecular dynamics simulation of UO2–PuO2: Pair potentials comparison in UO2

2011 ◽  
Vol 419 (1-3) ◽  
pp. 217-225 ◽  
Author(s):  
S.I. Potashnikov ◽  
A.S. Boyarchenkov ◽  
K.A. Nekrasov ◽  
A.Ya. Kupryazhkin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
High Precision ◽  
Dynamics Simulation ◽  
Pair Potentials
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