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A simple analysis o...
A simple analysis of thermodynamic properties for classical plasmas: II. Validation
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Penfold, R (författare)
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- Jönsson, Bo (författare)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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Robins, M (författare)
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(creator_code:org_t)
- 2005
- 2005
- Engelska.
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Ingår i: Journal of Statistical Mechanics: Theory and Experiment. - 1742-5468.
- Relaterad länk:
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http://dx.doi.org/10...
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Abstract
Ämnesord
Stäng
- The generalized hole corrected Debye-Huckel theory (Penfold et al J. Stat. Mech. (2005) P06009) is implemented. Predictions of thermodynamic functions and simple structural properties compare favourably with results from closure of the Ornstein-Zernike integral equation in the mean spherical approximation, and with Monte Carlo simulation of the charged hard sphere primitive model. A strictly nonelectroneutral system was simulated using a conventional electrolyte program and the properties subsequently corrected for the configuration independent background terms. No convergence difficulties were encountered over the concentration range studied. With the new theory, activity coefficients of good accuracy can be obtained in a simple analytical form that is suitable for use with an approximate free energy density functional describing ion-ion correlations in screening atmospheres.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- charged fluids (theory)
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- ref (ämneskategori)
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