Theoretical and computational models of biological ion channels
1. Introduction 172. Dynamics of many-body systems 192.1 Effective dynamics of reduced
systems 212.2 The constraint of thermodynamic equilibrium 242.3 Mean-field theories 253 …
systems 212.2 The constraint of thermodynamic equilibrium 242.3 Mean-field theories 253 …
Colloidal interactions
L Belloni - Journal of Physics: Condensed Matter, 2000 - iopscience.iop.org
The present topical review describes the concept of effective interactions between spherical
colloids in bulk solution. An introductive analysis based on the statistical mechanics of …
colloids in bulk solution. An introductive analysis based on the statistical mechanics of …
First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure
A method for calculating and subsequently tuning the electrochemical potential of a half cell
using periodic plane-wave density functional theory and a homogenous counter-charge is …
using periodic plane-wave density functional theory and a homogenous counter-charge is …
Effect of pressure on the phase behavior and structure of water confined between nanoscale hydrophobic and hydrophilic plates
We perform systematic molecular dynamics simulations of water confined between two
nanoscale plates at T= 300 K. We investigate the effect of pressure (− 0.15 GPa⩽ P⩽ 0.2 …
nanoscale plates at T= 300 K. We investigate the effect of pressure (− 0.15 GPa⩽ P⩽ 0.2 …
Electrolytes and the electric double layer
P Attard - Advances in Chemical Physics, 1996 - Wiley Online Library
Electrolytes and the electric double layer Page 8 ELECTROLYTES AND THE ELECTRIC
DOUBLE LAYER PHIL ATTARD Department of Physics, Faculty of Science, Australian National …
DOUBLE LAYER PHIL ATTARD Department of Physics, Faculty of Science, Australian National …
Charge reversal seen in electrical double layer interaction of surfaces immersed in 2: 1 calcium electrolyte
Interactions between charged surfaces immersed in aqueous calcium solutions were
measured using the surface force apparatus and the atomic force microscope. With the …
measured using the surface force apparatus and the atomic force microscope. With the …
Solvation of complex molecules in a polar liquid: an integral equation theory
D Beglov, B Roux - The Journal of chemical physics, 1996 - pubs.aip.org
A statistical mechanical integral equation theory is developed to describe the average
structure of a polar liquid around a complex molecular solute of irregular shape. The integral …
structure of a polar liquid around a complex molecular solute of irregular shape. The integral …
Electric-field induced restructuring of water at a platinum-water interface: A molecular dynamics computer simulation
X **a, ML Berkowitz - Physical review letters, 1995 - APS
We performed four molecular dynamics simulations of water lamina embedded between two
Pt (100) walls. The Pt surfaces were uncharged in the first simulation. In the other three …
Pt (100) walls. The Pt surfaces were uncharged in the first simulation. In the other three …
Theoretical insights into the structure and reactivity of the aqueous/metal interface
A review describing recent developments in the theoretical description of molecular and
atomic interactions occurring at the interface between an aqueous solution and a metal …
atomic interactions occurring at the interface between an aqueous solution and a metal …
Modeling the clay-water interface
A Delville - Langmuir, 1991 - ACS Publications
To model the clay-water interactions, we use a molecular description of the solvent and clay
sheet. The clay-water and clay-cation potentials are obtained from quantum calculations …
sheet. The clay-water and clay-cation potentials are obtained from quantum calculations …