Formation of ammonium halide particles from pure ammonia and hydrogen halide gases: A theoretical study on small molecular clusters (NH3–HX)n (n = 1, 2, 4; X=F, Cl, Br)
The mechanism for the gas-phase production of particulate ammonium halides is studied by density functional theory and ab initio calculations on the molecular clusters of ammonia–hydrogen halide,...
The mechanism for the gas-phase production of particulate ammonium halides is studied by density functional theory and ab initio calculations on the molecular clusters of ammonia–hydrogen halide,...
Path-integral Monte Carlo study of the structural and mechanical properties of quantum fcc and bcc hard-sphere solids
Path-integral Monte Carlo simulations involving the Cao–Berne's hard-sphere propagator and aimed at exploring the high-density region (* = 0.8, 0.9) of the quantum hard-sphere (QHS) sy...
Path-integral Monte Carlo simulations involving the Cao–Berne's hard-sphere propagator and aimed at exploring the high-density region (* = 0.8, 0.9) of the quantum hard-sphere (QHS) sy...
Phase equilibria and clustering in size-asymmetric primitive model electrolytes
J. Chem. Phys. 114, 1727 (2001); doi:10.1063/1.1335653
Issue Date: 22 January 2001
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The low-temperature phase coexistence of size-asymmetric primitive model electrolyte solutions has been investigated by means of Monte Carlo simulations. A multidimensional parallel tempering method is employed and results are analyzed by means of histogram reweighting. Coexistence curves and critical constants are determined as a function of size asymmetry, 
= 
+/–, from 0.05 to 1. It is found that the critical temperature and the critical density decrease as decreases. These trends appear to contradict available integral-equation theoretical predictions. For highly asymmetric systems, we report the formation of large chain-like and ring-like structures. These clusters are much larger than those observed in symmetric electrolytes, and they are shown to give rise to considerable finite-size effects. ©2001 American Institute of Physics.
= +/–, from 0.05 to 1. It is found that the critical temperature and the critical density decrease as decreases. These trends appear to contradict available integral-equation theoretical predictions. For highly asymmetric systems, we report the formation of large chain-like and ring-like structures. These clusters are much larger than those observed in symmetric electrolytes, and they are shown to give rise to considerable finite-size effects. ©2001 American Institute of Physics.
| History: | Received 25 September 2000; accepted 24 October 2000 |
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KEYWORDS and PACS
- 64.60.-i
Equations of state, phase equilibria, and phase transitions General studies of phase transitions - 82.45.-h
Physical chemistry and chemical physics Electrochemistry and electrophoresis - 61.20.Ja
Structure of solids and liquids; crystallography Structure of liquids Computer simulation of liquid structure - YEAR: 2001
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0021-9606 (print)
1089-7690 (online)
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