Communication: Thermodynamics of water modeled using ab initio simulations
نویسندگان
چکیده
منابع مشابه
Recent Developments in ab initio Thermodynamics
It has recently become possible to calculate the free energy and other thermodynamic functions of solids and liquids using density functional theory to treat the quantum mechanics of the electrons. We present the main ideas that have made this possible, emphasizing the key role of thermodynamic integration and the importance of well-adapted reference systems in the computation of the free energ...
متن کاملSurface Phase Diagrams from Ab Initio Thermodynamics
c 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentio...
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Christopher Woodward, Mark Asta, Dallas R. Trinkle, James Lill, and Stefano Angioletti-Uberti Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright Patterson Air Force Base, Dayton, Ohio 45433-7817, USA Department of Materials Science and Engineering, University of California, Berkeley, California 94720, USA and Department of Chemical Engineering and Materials Science, ...
متن کاملPoster SURFACE GROWTH MODELED BY AB-INITIO MONTE CARLO SIMULATION
It is well known that certain materials show a granular structure in their surfaces, with hills of several heights and lateral extensions. Thermodynamic and kinetic determine how the film surface develops. Thermodynamic dictates the growing process, layer by layer, islanding or by a mixed mechanism. Kinetic plays an equally important role since island nucleation and growth is controlled by surf...
متن کاملAb-initio thermodynamics of intrinsic oxygen vacancies in ceria
Nonstoichiometric ceria(CeO2−δ) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its vacancy thermodynamics. Using density functional theory(DFT) calculations and a cluster expansion based Monte Carlo simulations, we have studied the high temperature thermo...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2010
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3499315