On Relative Stability of Selected Hard Tetramer Solids

• Autorzy: Kowalik M. , Tretiakov K. V. , Wojciechowski K. W.
• Języki publikacji: EN

Abstrakty

EN

The Einstein crystal method was used to determine free energy differences between some crystalline structures of hard, homonuclear tetramers. The tetramers, each built of four identical hard spheres centered on vertices of a regular tetrahedron of sides equal to the sphere diameter, were arranged in such a way that the spheres formed the fcc lattice at close packing. Various sample sizes were studied and the results were extrapolated to the thermodynamic limit. It was found that the simplest structure of the tetramers, a simple cubic lattice of molecular mass centres with all the molecules having the same orientation, shows the highest free energy amongst the studied ones. The most stable structure of the studied ones was also found.

Słowa kluczowe

EN

Monte Carlo method; hard multispheres; free energy; Einstein crystal method; molecular crystals

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2010
• Tom: Vol. 16, No. 2
• Strony: 141--146
• Opis fizyczny: Bibliogr. 39 poz., rys.

Twórcy

autor

Kowalik M.

autor

Tretiakov K. V.

autor

Wojciechowski K. W.

• Institute of Molecular Physics, Polish Academy of Sciences ul. Smoluchowskiego M. 17, PL-60-179 Poznań, Poland,

Bibliografia

• [1] B.J. Alder, T.E. Wainwright, J. Chem. Phys. 27, 1208 (1957).
• [2] W.W. Wood, J.D. Jacobson, J. Chem. Phys. 27, 1207 (1957).
• [3] H.C. Longuet-Higgins, B. Widom, Mol. Phys. 8, 549 (1964).
• [4] A.D.J. Haymet, Science 236, 1076 (1987).
• [5] J.A.C. Veerman, D. Frenkel, Phys. Rev. A 41, 3237 (1990).
• [6] R. Blaak, D. Frenkel, B.M. Mulder, J. Chem. Phys. 110, 11652 (1999).
• [7] D. Frenkel, B.M. Mulder, J.P. McTague, Phys. Rev. Lett. 52, 287 (1984).
• [8] D. Frenkel, B.M. Mulder, Mol. Phys. 55, 1171 (1985).
• [9] B.M. Mulder, D. Frenkel, Mol. Phys. 55, 1193 (1985).
• [10] S.J. Singer, R. Mumaugh, J. Chem. Phys. 93, 1278 (1990).
• [11] C. Vega, E.P.A. Paras, P.A. Monson, J. Chem. Phys. 96, 9060 (1992).
• [12] C. Vega, E.P.A. Paras, P.A. Monson, J. Chem. Phys. 97, 8543 (1992).
• [13] C. Vega, P.A. Monson, J. Chem. Phys. 107, 2696 (1997).
• [14] W.N. Shen, P.A. Monson, J. Chem. Phys. 103, 9756 (1995).
• [15] J.W. Schroer, P.A. Monson, J. Chem. Phys. 112, 8950 (2000).
• [16] J.W. Schroer, P.A. Monson, J. Chem. Phys. 114, 4124 (2001).
• [17] J. Largo, C. Vega, L.G. MacDowell, J.R. Solana, Mol. Phys. 100, 2397 (2002).
• [18] M. Cao, P.A. Monson, J. Chem. Phys. 122, 05405 (2005).
• [19] K. Huang, Statistical Mechanics (John Wiley & Sons, New York, 1963).
• [20] L.V. Woodcock, Nature 385, 141 (1997).
• [21] L.V. Woodcock, Nature 388, 236 (1997).
• [22] R.J. Speedy, J. Phys.: Condens. Matter 10, 4387 (1998).
• [23] K.V. Tretiakov, K.W. Wojciechowski, Phys. Rev. E 60, 7626 (1999).
• [24] S.C. Mau, D.A. Huse, Phys. Rev. E 59, 4396 (1999).
• [25] K.W. Wojciechowski, Mod. Phys. Lett. B 5, 1843 (1991).
• [26] K.W. Wojciechowski, D. Frenkel, A.C. Brańka, Phys. Rev. Lett. 67, 3168 (1991).
• [27] K.V. Tretiakov, K.W. Wojciechowski, J. Non-Cryst. Sol. 352, 4221 (2006).
• [28] M. Kowalik, K.W. Wojciechowski, Phys. Stat. Solidi (b) 242, 626 (2005).
• [29] D. Frenkel, A.J. Ladd, J. Chem. Phys. 81, 3188 (1984).
• [30] D. Frenkel, B. Smit, Understanding molecular simulation (Academic Press, San Diego, 2002).
• [31] E.G. Noya, C. Vega, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 127, 054501 (2007).
• [32] E.G. Noya, M.M. Conde, C. Vega, J. Chem. Phys. 129, 104704 (2008).
• [33] E.G. Noya, C. Vega, J.P.K. Doye, A.A. Louis, J. Chem. Phys. 132, 234511 (2010).
• [34] E. de Miguel, R.G. Marguta, E.M. del Río, J. Chem. Phys. 127, 154512 (2007).
• [35] C. Vega, E. Sanz, J.L.F. Abascal, E.G. Noya, J. Phys.: Condens. Matter 20, 153101 (2008).
• [36] J.M. Polson, E. Trizac, S. Pronk, D. Frenkel, J. Chem. Phys. 112, 5339 (2000).
• [37] J. Chang, A.M. Lenhoff, S.I. Sandler, J. Chem. Phys. 120, 3003 (2004).
• [38] C. Vega, P.A. Monson, J. Chem. Phys. 109, 9938 (1998).
• [39] G. Navascués, E. Velasco, J. Chem. Phys. 132, 134106 (2010).