Reverse Monte Carlo modeling of liquid water with the explicit use of the SPC/E interatomic potential
作者： Ildikó Pethes , László Pusztai
DOI: 10.1063/1.4975987
关键词: Neutron 、 Reverse Monte Carlo 、 Point particle 、 Diffraction 、 Particle 、 Interatomic potential 、 Chemical substance 、 Monte Carlo method 、 Nanotechnology 、 Physics 、 Thermodynamics
摘要: Reverse Monte Carlo (RMC) modeling of liquid water, based on one neutron and X-ray diffraction data set, applying also the most popular interatomic potential for extended simple point charge (SPC/E), has been performed. The strictly rigid geometry SPC/E water molecules had to be loosened somewhat, in order able produce a good fit both sets experimental data. In final particle configurations, regularly shaped straight hydrogen bonding angles were found consistent with results. It demonstrated that explicit use potentials RMC role play future structural aqueous solutions.
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