Free energy of micellization of dodecyl phosphocholine ( DPC ) from molecular simulation: Hybrid PEACH‐BAR method

2021 ◽  
Author(s):  
Xiaokun Zhang ◽  
James T. Kindt
Keyword(s):  
Free Energy ◽  
Molecular Simulation ◽  
Free Energy Of Micellization

scholarly journals Conductivity Study of DTAB in Water and Ethanol-Water Mixture in the Presence and Absence of ZnSO4

2020 ◽  
Vol 17 (4) ◽  
pp. 1207
Author(s):  
Sangita Acharya ◽  
Tulasi Niraula ◽  
Ajaya Bhattarai
Keyword(s):  
Free Energy ◽  
Critical Micelle Concentration ◽  
Volume Fraction ◽  
Standard Free Energy ◽  
Water Mixture ◽  
Dodecyltrimethylammonium Bromide ◽  
Degree Of Dissociation ◽  
Ethanol Content ◽  
Presence And Absence ◽  
Free Energy Of Micellization

The physicochemical behaviour of dodecyltrimethylammonium bromide (DTAB) in water and ethanol-water mixture in the presence and absence of ZnSO4 were studied by measuring the conductivity at 298.15 K. The pre-micellar (S1) and post-micellar slopes (S2) were obtained and calculated the degree of dissociation (α) and the critical micelle concentration (cmc). With an increase in ethanol content, the cmc and α of DTAB increased whereas, in the presence of ZnSO4, the cmc and α decreased. By using cmc and α, thermodynamic properties as the standard free energy of micellization ( ) were evaluated. With an increase in ethanol content, the negative values of  are decreased indicating less spontaneous in the micellization which makes micellization less favourable. The correlation of the pre-micellar and post-micellar slopes with the volume fraction of ethanol were discussed. DTAB micellization was tested in contexts of specific solvent parameters and solvophobic parameter.

scholarly journals Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages

2018 ◽  
Vol 14 (11) ◽  
pp. 5567-5582 ◽  
Author(s):  
Hannes H. Loeffler ◽  
Stefano Bosisio ◽  
Guilherme Duarte Ramos Matos ◽  
Donghyuk Suh ◽  
Benoit Roux ◽  
...  
Keyword(s):  
Free Energy ◽  
Molecular Simulation ◽  
Simulation Software ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Software Packages

Free energy and concentration of crystalline vacancies by molecular simulation

2018 ◽  
Vol 116 (21-22) ◽  
pp. 3027-3041 ◽  
Author(s):  
Apoorva Purohit ◽  
Andrew J. Schultz ◽  
Sabry G. Moustafa ◽  
Jeffrey R. Errington ◽  
David A. Kofke
Keyword(s):  
Free Energy ◽  
Molecular Simulation
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