Abstract
Nucleation, i.e., the onset of a phase transition like crystal growth, is a rare event with waiting times in the order of days. Yet, it is an event on the molecular scale, and therefore difficult to study, both experimentally and by computer simulations. Our interest is in the role of long range interactions in nucleation, in particular electrostatic and hydrodynamic interactions mediated by solvent molecules. In order to model the solvent, we use a lattice fluid that is propagated by the fluctuating Lattice Boltzmann (LB) method. Our implementation uses a graphics card (GPU) to propagate the solvent and is coupled to the Molecular Dynamics (MD) simulation package ESPResSo. Using this code, we study the heterogeneous crystallization in Yukawa-like colloidal systems. Our simulations allow to observe the growth of a crystal in a channel with and without hydrodynamic interactions, and indicate that hydrodynamic interactions slow down the crystallization. Additionally, we present results on the homogeneous crystallization of Yukawa particles. While heterogeneous nucleation can be observed directly in simulations, homogeneous nucleation requires special sampling techniques. We use our own Forward Flux Sampling implementation, the Flexible Rare Event Sampling Harness Systems (FRESHS). FRESHS can control popular MD simulation packages as back-end, making it a versatile tool to study rare events. Our simulations confirm previous results at higher supersaturations, which show that the nucleation mechanism involves two steps, namely the formation of a metastable bcc phase and the transformation to a stable fcc phase.
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References
H.J. Limbach, A. Arnold, B.A. Mann, C. Holm, Comp. Phys. Commun. 174(9), 704 (2006)
A. Arnold, O. Lenz, S. Kesselheim, R. Weeber, F. Fahrenberger, D. Roehm, P. Košovan, C. Holm, in Meshfree Methods for Partial Differential Equations VI, ed. by M. Griebel, M.A. Schweitzer. Lecture Notes in Computational Science and Engineering, vol. 89 (Springer, Berlin, 2013), pp. 1–23, http://www.springer.com/mathematics/computational+science+%26+engineering/book/978-3-642-32978-4
B. Hess, C. Kutzner, D. van der Spoel, E. Lindahl, J. Chem. Theory Comput. 4(3), 435 (2008)
S.J. Plimpton, J. Comput. Phys. 117, 1 (1995)
S. Succi, The Lattice Boltzmann Equation for Fluid Dynamics and Beyond (Oxford University Press, New York, 2001)
P.L. Bhatnagar, E.P. Gross, M. Krook, Phys. Rev. 94(3), 511 (1954)
D. d’Humieres, Philos. Trans. R. Soc. Lond. A Math. Phys. Eng. Sci. 360(1792), 437 (2002)
A.J.C. Ladd, J. Fluid Mech. 271, 285 (1994)
P. Ahlrichs, B. Dünweg, Int. J. Mod. Phys. C 9(8), 1429 (1998)
B. Dünweg, A.J.C. Ladd, in Advanced Computer Simulation Approaches for Soft Matter Sciences III. Advances in Polymer Science, vol. 221 (Springer, Berlin, 2009), pp. 89–166. doi:10.1007/12_2008_4
W. Li, X. Wei, A. Kaufman, Vis. Comput. 19(7), 444 (2003)
NVIDIA Corporation, Getting Started, NVIDIA CUDA Development Tools 3.2 Installation and Verification on Linux (NVIDIA Corporation, Santa Clara, 2010)
NVIDIA Corporation, NVIDIA CUDA C Programming Guide Version 3.2 (NVIDIA Corporation, Santa Clara, 2010)
J. Myre, S. Walsh, D. Lilja, M. Saar, Concurr. Comput. 23(4), 332 (2011)
M.A. Safi, M. Ashrafizaadeh, A.A. Ashrafizaadeh, in International Conference on Fluid Mechanics, Heat Transfer, and Thermodynamics, vol. 73 (World Academy of Science, Engineering and Technology, Las Cruces, 2011), pp. 875–882
C. Feichtinger, S. Donath, H. Köstler, J. Götz, U. Rüde, J. Comput. Sci. 2, 105–112 (2011)
MPI Consortium. The Message Passing Interface (MPI) Standard (2004), http://www.mcs.anl.gov/research/projects/mpi/Homepage
NVIDIA Corporation, NVIDIA CUDA Reference Manual Version 3.2 (NVIDIA Corporation, Santa Clara, 2010)
T.S. van Erp, D. Moroni, P.G. Bolhuis, J. Chem. Phys. 118, 7762 (2003)
R.J. Allen, D. Frenkel, P.R. ten Wolde, J. Chem. Phys. 124, 024102 (2006)
R.J. Allen, C. Valeriani, P.R. ten Wolde, J. Phys. Condens. Matter 21(46), 463102 (2009)
F.A. Escobedo, E.E. Borrero, J.C. Araque, J. Phys. Condens. Matter 21(33), 333101 (2009)
R.J. Allen, P.B. Warren, P.R. ten Wolde, Phys. Rev. Lett. 94, 018104 (2005)
K. Kratzer, A. Arnold, R.J. Allen, J. Chem. Phys. 138(16), 164112 (2013)
E.E. Borrero, F.A. Escobedo, J. Chem. Phys. 129(2), 024115 (2008)
E. Hinch, J. Fluid Mech. 72, 499 (1975)
P. Steinhardt, D. Nelson, M. Ronchetti, Phys. Rev. B 28(2), 784 (1983)
D. Moroni, P. Ten Wolde, P. Bolhuis, Phys. Rev. Lett. 94(23), 235703 (2005)
W. Lechner, C. Dellago, arXiv preprint arXiv:0806.3345 (2008)
S. Hamaguchi, R. Farouki, D. Dubin, J. Chem. Phys. 105, 7641 (1996)
S. Auer, D. Frenkel, J. Phys. Condens. Matter 14(33), 7667 (2002)
E. Sanz, C. Valeriani, D. Frenkel, M. Dijkstra, Phys. Rev. Lett. 99, 055501 (2007)
F.E. Azhar, M. Baus, J.P. Ryckaert, E.J. Meijer, J. Chem. Phys. 112(11), 5121 (2000)
J.D. Weeks, D. Chandler, H.C. Andersen, J. Chem. Phys. 54, 5237 (1971)
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Roehm, D., Kratzer, K., Arnold, A. (2013). Heterogeneous and Homogeneous Crystallization of Soft Spheres in Suspension. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering ‘13. Springer, Cham. https://doi.org/10.1007/978-3-319-02165-2_3
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DOI: https://doi.org/10.1007/978-3-319-02165-2_3
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