Aqueous NaCl Solutions within Charged Carbon-Slit Pores: Partition Coefficients and Density Distributions from Molecular Dynamics Simulations

2011 ◽  
Vol 115 (28) ◽  
pp. 13786-13795 ◽  
Author(s):  
Raja Kirthi Kalluri ◽  
Deepthi Konatham ◽  
Alberto Striolo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Partition Coefficients ◽  
Density Distributions ◽  
Dynamics Simulations ◽  
Slit Pores ◽  
Carbon Slit Pores

Prediction of Micelle/Water and Liposome/Water Partition Coefficients Based on Molecular Dynamics Simulations, COSMO-RS, and COSMOmic

Langmuir ◽  
2013 ◽  
Vol 29 (11) ◽  
pp. 3527-3537 ◽  
Author(s):  
Thomas Ingram ◽  
Sandra Storm ◽  
Linda Kloss ◽  
Tanja Mehling ◽  
Sven Jakobtorweihen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Partition Coefficients ◽  
Dynamics Simulations

Molecular Dynamics Simulations of Water Confined in Calcite Slit Pores: An NMR Spin Relaxation and Hydrogen Bond Analysis

2017 ◽  
Vol 121 (12) ◽  
pp. 6674-6684 ◽  
Author(s):  
Sylvia M. Mutisya ◽  
Alexsandro Kirch ◽  
James M. de Almeida ◽  
Verónica M. Sánchez ◽  
Caetano R. Miranda
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Spin Relaxation ◽  
Nmr Spin Relaxation ◽  
Dynamics Simulations ◽  
Slit Pores ◽  
Hydrogen Bond Analysis

Solvent-dependent conformation of cyclosporin a: evidence from partition coefficients and molecular dynamics simulations

1993 ◽  
Vol 11 (4) ◽  
pp. 260-261
Author(s):  
NabilEl Tayar ◽  
AlanE. Mark ◽  
Philippe Vallat ◽  
RogerM. Brunne ◽  
Bernard Testa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Cyclosporin A ◽  
Molecular Dynamics Simulations ◽  
Partition Coefficients ◽  
Dynamics Simulations

Quantifying anisotropic dielectric response properties of nanoconfined water within graphene slit pores

2020 ◽  
Vol 22 (19) ◽  
pp. 10833-10837 ◽  
Author(s):  
Sergi Ruiz-Barragan ◽  
Daniel Muñoz-Santiburcio ◽  
Saskia Körning ◽  
Dominik Marx
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dielectric Response ◽  
Anisotropic Dielectric ◽  
Response Properties ◽  
Nanoconfined Water ◽  
Dynamics Simulations ◽  
Slit Pores

Water presents puzzling properties once it gets confined, in particular its dielectric response becomes highly anisotropic. Here, we analyze the dielectric response of water within graphene slit pores based on molecular dynamics simulations.

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