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Inside Cover, Volume 114, Issue 15
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24723
Subject(s) - supercritical fluid , cover (algebra) , solvation , volume (thermodynamics) , ion , citation , physics , chemistry , computer science , theoretical physics , statistical physics , thermodynamics , quantum mechanics , world wide web , engineering , mechanical engineering
Temperature and pressure influence the microscopic structure and dynamic behavior of ion solvation in water, which plays a fundamental role in many important biological, geological, and chemical processes. In the work by Haibo Ma on page 1006 (DOI: 10.1002/qua.24597 ), quantum mechanics/molecular mechanics (QM/MM) dynamics simulations provide fundamental insights into the microscopic hydration structure of Na + , K + , F − , and Cl − at both ambient and supercritical conditions. The coordination numbers of these ions in supercritical water do not decrease significantly as compared to those under ambient conditions, due to the local clustering effect under supercritical conditions.