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A. Kucaba-Pietal, Z. Walenta and Z. Peradzyński

fluid theory", Oficyna Wydawnicza Politechniki Rzeszowskiej , Rzeszów 2004 (in Polish). P. Prokhorenko, N. P. Migoun, and M. Stadthaus, Theoretical principles of liquid penetrant testing , DVS Verlag, Berlin 1999. K. Refson, "Moldy: a portable molecular dynamics simulation program for serial and parallel computers", Computer Physics Communications 126 (3), 309-328 (2000). Metals Reference Book , 5 edition, Butterworth, London 1976. K. P. Travis, B. D. Todd, and

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Jakob Novak

): Diffusion in Lennard-Jones fluids using dual control volume grand canonical molecular dynamics simulation (DCV-GCMD). Journal of Chemical Physics , 100, pp. 7548–7552. [5] Tulley, C. T., Gilmer, G. H. (1979): Molecular dynamics of surface diffusion. I. The motion of adatoms and clusters. Journal of Chemical Physics , 71, pp. 7968–7972. [6] Ivanov, V. A., Mishin, Y. (2008): Dynamics of grain boundary motion coupled to shear deformation: an analytical model and its verification by molecular dynamics. Physical Review B , 78, 064106. [7] Schönfelder, B

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Armen Poghosyan, Hrachya Astsatryan, Wahi Narsisian and Yevgeni Mamasakhlisov

References 1. D’Hollander, E. H., J. J. Dongarra, I. Foster, L. Grandinetti, G. R. Jouber t. Transition of HpcTowards Exascale Computing (Advances in Parallel COmputing), IOS Press, 2013, p. 232. 2. Alder, B., T. Wainwright. Studies in Molecular Dynamics. I. General Method. - J. Chem. Phys., Vol. 31, 1959, No 2, 459. 3. Tuckerman, M., G. Martyn a. Understanding Modern Molecular Dynamics Methods: Techniques and Applications. - J. Phys. Chem., Vol. 104, 2000, No 2, pp. 159-178. 4. Poghosyan, A. H

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A.-K. Maier, D. Mari, I. Tkalcec and R. Schaller

Abstract

Different Au-Ag-Cu samples have been studied by mechanical spectroscopy. Both polycrystals and bi-crystals show a relaxation peak at 800 K, accompanied by an elastic modulus change. Since this peak is absent in single crystals it is related to the presence of grain boundaries. Molecular dynamics simulations reveal two microscopic mechanisms, when a shear stress is applied onto a Σ5 grain boundary: at 700 K, the boundary migrates perpendicularly to the boundary plane under an external stress. At 1000 K, only sliding at the boundary is observed. These two mechanisms acting in different temperature intervals are used to model the mechanic response of a polycrystal under an applied stress. The models yield expressions for the relaxation strength Δ and for the relaxation time τ as a function of the grain size. A comparison with the mechanical spectroscopy measurements of polycrystals and the bi-crystals show that the grain boundary sliding model reproduces correctly the characteristics of the grain boundary peak.

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Martin Michalík, Adam Vagánek and Peter Poliak

Abstract

A chemical microsolvation model for solution phase bond dissociation enthalpy (BDE) evaluation by means of molecular dynamics is presented. In this simple model, the primary solvent effect on the BDE values was estimated by placing of five water molecules nearby the studied functional groups evenly. Furthermore, the secondary solvent effect was reflected using the conductor like screening model (COSMO). From the quantum-chemical point of view, the molecular dynamics simulations based on the B3LYP functional in rather small basis set were performed. Despite of the constitutional limitations of the proposed model, the obtained O-H and N-H BDE values in phenol (363 kJ mol-1) and aniline (369 kJ mol-1) are in good agreement with the experimental solution phase data.

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Tomasz Falat and Bartosz Platek

Abstract

The diffusion phenomenon occurring between copper and indium was investigated by molecular dynamics simulations. The calculations were carried out in various temperatures in aging domain with the use of the commercially available Materials Studio v.6. software. The results showed that the intermetallic compound (IMC) growth followed the parabolic law, which indicated this growth to be mainly controlled by volume diffusion. The growth activation energy was estimated at 7.48 kJ · mol-1.

Open access

A. Dawid and Z. Gburski

.12.045 [14] Gwizdała W., Górny K., Gburski Z., Spectrochimica Acta Part A-Molecular And Biomolecular Spectroscopy, 79 (2011), 701. http://dx.doi.org/10.1016/j.saa.2010.08.040 [15] Piatek A., Dawid A., Gburski Z., J. Phys.: Condensed Matter., 18 (2006), 8471. http://dx.doi.org/10.1088/0953-8984/18/37/006 [16] Manisekaran T., Bamezai T.K., Sharma N.K., Shashidhara Prasad, J. Liquid Crystals, 23 (1997), 597. http://dx.doi.org/10.1080/026782997208208 [17] Risser S.M., Ferris K.F., Mol. Cryst. and Liq

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Michal Ilčin, Martin Michalík, Klára Kováčiková, Lenka Káziková and Vladimír Lukeš

References Berendsen HJC, Postma JPM, van Gunsteren WF, DiNola A, Haak JR (1984) J. Chem. Phys. 81: 3684. Dean JA (1999) Lange’s Handbook of Chemistry , 15 th edition, McGraw-Hill, New York. Hansen J-P, McDonald IR (1986) Theory of Simple Liquids , Academic Press, London. Hirschfelder JO, Curtiss CF, Bird RB (1954) Molecular Theory of Gases and Liquids , Wiley: New York. Hodsdon ME, Ponder JW, Cistola DP (1996) J. Mol. Biol. 264: 585. Hoover WG (1985) Phys. Rev. A 31: 1695. Jorgensen WL, Maxwell DS, Tirado

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W. Otowski and G. Lewińska

Sciences, Krakow, Poland (2012). [29] GALEWSKI Z., private information. [30] OTOWSKI W., LEWIŃSKA G., Acta Phys. Pol. A, 125 (5) (2014), 1152. [31] WÜBBENHORST M., VAN TURNHOUT J., J. Non- Cryst. Solids, 305 (2002), 40. [32] NORDIO P.L., RIGATTI G., SEGRE U., Mol. Phys. 25 (1973), 129. [33] FERRARINI A., NORDIO P.L., MORO G.J., Diffusion Models for Molecular Motion in Uniaxial Mesophases, in: LUCKHURST G.R., VERACINI C.A. (Eds.), The Molecular Dynamics of Liquid Crystals, NATO ASI Series C

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Fu Qiang, Chen Ming, Wang Xiuli, Zhu Rongsheng, Zhang Guoyu and Yu Jianen

. Yang, J., Duan, J., Daniel Fornasiero, A.: Very Small Nuclei Formation at the Solid−Water Interface. Journal of Physical Chemistry B, 2003, 107(107), Pp. 6139-6147. 17. Matsumoto, M.: Surface Tension and Stability of a Nanonuclei in Water: Molecular Simulation. Journal of Fluid Science & Technology, 2008, 3(8), Pp. 922-929. 18. Zhang, L., Zhang, X., Zhang, Y.: The length scales for stable gas nanonucleus at liquid/solid surfaces. Soft Matter., 2010, 6(18), Pp. 4515-4519. 19. Yamamoto, T., Ohnishi, S.: Molecular dynamics