Test of classical nucleation theory and mean first-passage time formalism on crystallization in the Lennard-Jones liquid Export

@article{citeulike:5757844, abstract = {We perform molecular dynamics (MD) and Monte Carlo computer simulations to test the ability of the recently developed formalism of mean first-passage time (MFPT) [J. Wedekind, R. Strey, and D. Reguera, J. Chem. Phys. 126, 134103 (2007); J. Wedekind and D. Reguera, J. Phys. Chem. B 112, 11060 (2008)] to characterize crystal nucleation in the Lennard-Jones liquid. We find that the nucleation rate, critical embryo size, Zeldovich factor, attachment rate, and the nucleation barrier profile obtained from MFPT all compare very well to the same quantities calculated using other methods. Furthermore, we find that the nucleation rate obtained directly through MD closely matches the prediction of classical nucleation theory.}, author = {Lundrigan, Sarah E. M. and Voivod, Ivan S.}, citeulike-article-id = {5757844}, citeulike-linkout-0 = {http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=JCPSA6000131000010104503000001&idtype=cvips&gifs=yes}, citeulike-linkout-1 = {http://link.aip.org/link/?JCP/131/104503}, day = {8}, journal = {The Journal of Chemical Physics}, keywords = {classical, first, lennard-jones, liquid, mean, nucleation, passage, theory, time}, month = {September}, number = {10}, pages = {104503+}, posted-at = {2009-09-09 11:53:03}, priority = {2}, publisher = {AIP}, title = {Test of classical nucleation theory and mean first-passage time formalism on crystallization in the Lennard-Jones liquid}, url = {http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=JCPSA6000131000010104503000001&idtype=cvips&gifs=yes}, volume = {131}, year = {2009} }

TY - JOUR ID - citeulike:5757844 L3 - citeulike-article-id:5757844 N2 - We perform molecular dynamics (MD) and Monte Carlo computer simulations to test the ability of the recently developed formalism of mean first-passage time (MFPT) [J. Wedekind, R. Strey, and D. Reguera, J. Chem. Phys. 126, 134103 (2007); J. Wedekind and D. Reguera, J. Phys. Chem. B 112, 11060 (2008)] to characterize crystal nucleation in the Lennard-Jones liquid. We find that the nucleation rate, critical embryo size, Zeldovich factor, attachment rate, and the nucleation barrier profile obtained from MFPT all compare very well to the same quantities calculated using other methods. Furthermore, we find that the nucleation rate obtained directly through MD closely matches the prediction of classical nucleation theory. IS - 10 JF - The Journal of Chemical Physics TI - Test of classical nucleation theory and mean first-passage time formalism on crystallization in the Lennard-Jones liquid PB - AIP VL - 131 SP - 104503 KW - classical KW - first KW - lennard-jones KW - liquid KW - mean KW - nucleation KW - passage KW - theory KW - time AU - Lundrigan, Sarah AU - Voivod, Ivan PY - 2009/09/08/ UR - http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=JCPSA6000131000010104503000001&idtype=cvips&gifs=yes ER -