Reverse Monte Carlo simulation

In all these examples, the importance of good simulation and modeling cannot be stressed enough. A variety of methods have been used in this field to simulate the data in the cases studies described above. Blander et al. [4], for example, used a semi-empirical molecular orbital method, MNDO, to calculate the geometries of the free haloaluminate ions and used these as a basis for the modeling of the data by the RPSU model [12]. Badyal et al. [6] used reverse Monte Carlo simulations, whereas Bowron et al. [11] simulated the neutron data from [MMIM]C1 with the Empirical Potential Structure Refinement (EPSR) model [13]. 

Some recent developments in the research of the structure and dynamics of solvated ions are discussed. The solvate structure of lithium ion in dimethyl formamide and preliminary results on the structure of sodium chloride aqueous solutions under high pressures are presented to demonstrate the capabilities of the traditional X-ray diffiraction method at new conditions. Perspectives of solution chemistry studies by combined methods as e.g. diffraction results with reverse Monte Carlo simulations, are also shown. 

V. Reverse Monte Carlo simulation of molecular liquids... 

Maxwell JC (1864) On the calculation of the eqnilibrium and stiffness of frames. Phil Mag 27 294-299 McGreevy RL, Pusztai L (1988) Reverse Monte Carlo simulation A new technique for the determination of disordered structures. Molec Simulations 1 359-367 McGreevy RL (1995) RMC - Progress, problems and prospects. Nuclear Instmments Methods A 354 1-16 Palmer DC, Finger LW (1994) Pressnre-induced phase transition in ciistobalite an x-ray powder diffraction study to 4.4 GPa. Am Mineral 79 1-8... 

McGreevy, R.L. and Pusztai, L. (1988). Reverse Monte Carlo simulation a new technique for the determination of disordered structures. Mol. SimuL, 1, 359-67. 

Evans, R. (1990). Comment on Reverse Monte Carlo simulation. Mol. Simul, 4, 409. 

Further evidence of these unphysical features were given later by Jedlovszky and Vallauri [162] through their Reverse Monte Carlo simulation study which also does not rely on any intermolecular potential model [163]. Their results showed that the NDIS-93 correlation functions could not possibly represent any geometrical arrangement of water molecules. Other experimental studies using spectroscopy [97-99] are also consistent with these findings and in contradiction to the NDIS-93 conclusions. 

McGreevy, R. L. Pusztai, L. (1988) Reverse Monte Carlo Simulation A New Technique for the Determination of Disordered Structures, Molecular Simulation 1, 359-367... 

To uncover recrystallization dynamics in GST and AIST at atomic level, we investigated the atomic structure of the amorphous phase by using a combination of advanced synchrotron radiation measurements (X-ray diffraction, EXAFS, HXPS) and reverse Monte Carlo simulation (RMC)/density function theory (DF)-molecular dynamics (MD) simulations (Matsunaga et al., 2011). 

The distribution function obtained is in good agreement both with the results in Refs. [7-9, 16], in which the ab-initio calculation methods were used, and with the results of the simulation by the reverse Monte-Carlo simulation [6]. In addition, it should be noted that the obtained results weakly depend on simulated d-metal (Fe, Ni, Cu, Au). The above allows to conclude that the melt local cluster structure is determined by central short-range repulsive forces to a greater extent and is universal for d-met-als with close-packed melting premelting structure. 

Zotov N., Jimenez-Garay R., Bellido F., Dominguez M., Hannon A. C., and Sonntag R., Structure of Cu-As-Te glasses - neutron diffraction and reverse Monte Carlo simulation, Physica B, 234-236, 424-425 (1997). 

Moharram A. H. and Abdel-Baset A. M., Reverse Monte Carlo simulation of GCxSeioo-x glasses, Physica B, 405, 4240-4244 (2010). 

Pusztai L. and Toth G., On the uniqueness of the Reverse Monte Carlo simulation. I. Simple liquids, partial radial distribution functions, /. 

Morita H., Kohara S., and Usuki T., A new reverse Monte Carlo simulation code combined with molecular mechanics simulation (RMC-MM) for molecular and ionic liquids,/. Mol. Liq., 147,182-185 (2009). 

Klementev K. V., Deconvolution problem in x-ray absorption fine structure spectroscopy,/ Phys. D Appi. Phys., 34,2241-2247 (2001). Jovari R, Saksl K., Pryds N., Lebech B., Bailey N. R, Mellergard A., Delaplane R. G., and Franz H., Atomic structure of glassy MggoCu3oY4o investigated with EXAFS, x-ray and neutron diffraction, and reverse Monte Carlo simulations, Phys. Rev. B, 76, 054208 (8 pages) (2007). 

Bassen A, Lemke A, Bertagnolli H (2000) Monte Carlo and reverse Monte Carlo simulations on molten zinc chloride. Phys Chem Chem Phys 2 1445-1454... 

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