The phase behaviour of cetyltrimethylammonium chloride surfactant aqueous solutions at high concentrations: An all-atom molecular dynamics simulation study

Soft Matter ◽  
2022 ◽  
Author(s):  
Flora D. Tsourtou ◽  
Stavros D Peroukidis ◽  
Loukas Peristeras
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Phase Behaviour ◽  
Dynamics Simulation ◽  
Cetyltrimethylammonium Chloride ◽  
Micellar Phase ◽  
Columnar Phase ◽  
High Concentrations ◽  
Cetyltrimethyl Ammonium ◽  
Hexagonal Columnar

We explore the phase behaviour of aqueous solutions of the cetyltrimethyl ammonium chloride (CTAC) surfactant and in particular the transition from the micellar phase (L1) to the hexagonal columnar phase...

scholarly journals Ion mobility and clustering of sodium hydroxybenzoates in aqueous solutions: a molecular dynamics simulation study

2014 ◽  
Vol 16 (36) ◽  
pp. 19314-19326 ◽  
Author(s):  
Jure Gujt ◽  
Črtomir Podlipnik ◽  
Marija Bešter-Rogač ◽  
Eckhard Spohr
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Simulation Study ◽  
Ion Mobility ◽  
Cluster Formation ◽  
Dynamics Simulation ◽  
High Concentrations

At sufficiently high concentrations hydroxybenzoate anions in aqueous solutions form clusters of various sizes and shapes. Different degrees of cluster formation for each isomer lead to differences in their mobility.

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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