The combined simulation approach of atomistic and continuum models for the thermodynamics of lysozyme crystals
Article Abstract:
The thermodynamic properties of hen egg white iysozyme crystals is studied using a novel simulation mthodc combining atomistic Monte Carlo simulation. However the predictions of the properties of the orthorhombic crystal are poor, probably due to differences in the solvation structure as indicated by experiments, and also as a result of the approximate force field used.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Thermodynamics properties of dilute NaCl(aq) solutions near the critical point of water
Article Abstract:
Thermodynamic properties of the dilute NaCl aqueous system in the near-temperature critical temperature range and low solution concentration are described. The experimental data is interpreted in terms of standard and excess properties. SOCW equation represents standard part, while Mean Spherical Approximation (MSA) represent excess part of the model.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Ion activities in dilute solutions near the critical point of water
Article Abstract:
The mean ionic activity coefficients of dilute electrolyte solutions show large anomalies near the critical point of water. The electrical conductance measurements on NaCl near the critical point of water indicate that the present model may overestimate the anomalous effect.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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