Kholmurodov, K., E. Dushanov, K. Yasuoka, H. Khalil, A. Galal, S. Ahmed, N. Sweilam, and H. Moharram, "Molecular dynamics study of ethanol solvated by water on the Pt (1 1 1) surface", Chemical Physics, vol. 402, pp. 41 - 47, 2012. AbstractWebsite

An analysis of the molecular dynamics of ethanol solvated by water molecules in the absence and presence of the Pt (1 1 1) surface has been performed using DL_POLY version 2.19. The structure and diffusion properties of an ethanol–water system have been studied at various temperatures from 250 to 350 K. We have measured the self-diffusion coefficients of a 50:50% ethanol–water system; in the absence of a Pt surface our results have shown an excellent agreement with the experimental data (within an error of 7.4%). The enhancement of self-diffusion coefficients with the inclusion of the Pt (1 1 1) surface has been observed and estimated. Graphs of radial distribution functions (RDF) have been built; \{RDF\} correlations with the self-diffusion coefficients of both ethanol and water molecules are also illustrated.

Sweilam, N. H., H. M. Moharram, and S. Ahmed, "On the parallel iterative finite difference algorithm for 2-D Poisson's equation with MPI cluster", Informatics and Systems (INFOS), 2012 8th International Conference on: IEEE, pp. MM-78-MM-85, 2012. Abstract

In this paper, a parallel iterative finite difference method (PIFD) for solving 2D Poisson's equation on a distributed system using Message Passing Interface (MPI) is investigated. This method is based on the domain decomposition method, where the 2D domain is divided into multiple sub-domains using horizontal and/or vertical axis depending on the available number of computer nodes. For interior points Poisson's equation is solved implicitly by four iterative schemes in combining with the boundary conditions. At the interface points of interior subdomains, Poisson's equation is solved by explicit iterative schemes. The proposed approach fulfills the suitability for the implementation on Linux PC cluster through the minimization of inter-process communication by restricting the exchange of data to the interface between the sub-domains. To examine the efficiency and accuracy of the iterative algorithm, several numerical experiments using different number of nodes of the Linux PC cluster are tested. The performance metrics clearly show the benefit of using the proposed approach on the Linux PC cluster in terms of execution time reduction and speedup with respect to the sequential running in a single PC.

Kholmurodov, K., E. Dushanov, K. Yasuoka, H. Khalil, A. Galal, S. Ahmed, N. Sweilam, and H. Moharram, "Molecular dynamics simulation of the interaction of ethanol-water mixture with a Pt surface", Natural Science, vol. 3, issue 12: Scientific Research Publishing, pp. 1011, 2011. Abstract

An analysis of the molecular dynamics of ethanol solvated by water molecules in the absence and presence of a Pt surface has been performed using DL_POLY_2.19 code. The structure and diffusion properties of an ethanol–water system have been studied at various temperatures from 250 to 600 K. We have measured the self-diffu- sion coefficients of the 50:50% ethanol-water solution; in the absence of a Pt surface our re-sults show an excellent agreement—within an error of 7.4%—with the experimental data. An increase in the self-diffusion coefficients with the inclusion of a Pt surface has been observed. The estimation of the diffusion coefficients of both water and ethanol in the presence of a Pt surface shows that they obey the Arrhenius equation; the calculated activation energies of diffusion of ethanol and water are 2.47 and 2.98 Kcal/mole, respectively. The radial distribution function graphs and density profiles have been built; their correlations with the self-diffusion coefficients of both ethanol and water mole-cules are also illustrated.

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