Zobrazeno 1 - 10
of 1 921
pro vyhledávání: '"Frenkel, D"'
We report a numerical calculation of the melting point of NaCl. The solid-liquid transition was located by determining the point where the chemical potentials of the solid and liquid phases intersect. To compute these chemical potentials, we made use
Externí odkaz:
http://hdl.handle.net/10454/3975
Publikováno v:
J. Chem. Phys. 143, 124104 (2015)
We propose a new algorithm for non-equilibrium molecular dynamics simulations of thermal gradients. The algorithm is an extension of the heat exchange algorithm developed by Hafskjold and co-workers [Mol. Phys. 80, 1389 (1993); Mol. Phys. 81, 251 (19
Externí odkaz:
http://arxiv.org/abs/1507.07081
Publikováno v:
Phys. Rev. Lett. 111, 245702 (2013)
Recent studies aimed at investigating artificial analogs of bacterial colonies have shown that low-density suspensions of self-propelled particles confined in two dimensions can assemble into finite aggregates that merge and split, but have a typical
Externí odkaz:
http://arxiv.org/abs/1311.4681
Publikováno v:
Soft Matter, 2012, 8 (7), 2213 - 2221
We propose a new strategy to improve the self-assembly properties of DNA-functionalised colloids. The problem that we address is that DNA-functionalised colloids typically crystallize in a narrow temperature window, if at all. The underlying reason i
Externí odkaz:
http://arxiv.org/abs/1201.6025
Publikováno v:
Phys. Rev. Lett. 100, 036103 (2008)
In this Letter we report a simulation study in which we compare the solid-liquid interfacial free energy of NaCl at coexistence, with the value that follows from the height of the homogeneous nucleation barrier. We find that the two estimates differ
Externí odkaz:
http://arxiv.org/abs/1112.2496
Publikováno v:
Phys. Rev. Lett. 99, 055702 (2007)
Diamonds melt at temperatures above 4000 K. There are no measurements of the steady-state rate of the reverse process: diamond nucleation from the melt, because experiments are difficult at these extreme temperatures and pressures. Using numerical si
Externí odkaz:
http://arxiv.org/abs/0907.2052
Publikováno v:
J. Chem. Phys. 122, 194501 (2005)
We report a numerical simulation of the rate of crystal nucleation of sodium chloride from its melt at moderate supercooling. In this regime nucleation is too slow to be studied with "brute-force" Molecular Dynamics simulations. The melting temperatu
Externí odkaz:
http://arxiv.org/abs/0906.5274
The smallest maximum kissing-number Voronoi polyhedron of 3d spheres is the icosahedron and the tetrahedron is the smallest volume that can show up in Delaunay tessalation. No periodic lattice is consistent with either and hence these dense packings
Externí odkaz:
http://arxiv.org/abs/0809.1775
We review recent developments in the modelling of the phase diagram and the kinetics of crystallization of carbon. In particular, we show that a particular class of bond-order potentials (the so-called LCBOP models) account well for many of the known
Externí odkaz:
http://arxiv.org/abs/0804.1671
Publikováno v:
Mol. Sim. 34, p259 - 266, 2008
We discuss an implementation of molecular dynamics (MD) simulations on a graphic processing unit (GPU) in the NVIDIA CUDA language. We tested our code on a modern GPU, the NVIDIA GeForce 8800 GTX. Results for two MD algorithms suitable for short-rang
Externí odkaz:
http://arxiv.org/abs/0709.3225