Biomedical subjects
Publications and source records attributed to Daniele Moroni.
The well-established procedure of deriving lattice Boltzmann schemes using the trapezoidal rule for time integration is generalized to the recently introduced lattice Fokker-Planck method.
We propose a discrete lattice version of the Fokker-Planck kinetic equation in close analogy with the lattice-Boltzmann scheme. Our work extends an earlier one-dimensional formulation to arbitrary spatial dimension D. A generalized Hermite-Gauss procedure is used to construct a discretized kinetic equation and a Chapman-Enskog expansion is applied to adapt the scheme so as to correctly reproduce the macroscopic continuum equations. The linear stability of the algorithm with respect to the finite time step Delta t is characterized by the eigenvalues of the collision matrix. A heuristic second-order algorithm in Delta t is applied to investigate the time evolution of the distribution function of simple model systems, and compared to known analytical solutions. Preliminary investigations of sedimenting Brownian particles subjected to an orthogonal centrifugal force illustrate the numerical efficiency of the Lattice-Fokker-Planck algorithm to simulate nontrivial situations. Interactions between Brownian particles may be accounted for by adding a standard Bhatnagar-Gross-Krook collision operator to the discretized Fokker-Planck kernel.
We study the kinetics of crystal nucleation of an undercooled Lennard-Jones liquid using various path-sampling methods. We obtain the rate constant and elucidate the pathways for crystal nucleation. Analysis of the path ensemble reveals that crystal nucleation occurs along many different pathways, in which critical solid nuclei can be small, compact, and face centered cubic, but also large, less ordered, and more body centered cubic. The reaction coordinate thus includes, besides the cluster size, also the quality of the crystal structure.
We introduce a method to evaluate simultaneously the reaction rate constant and the free energy profile of a process in a complex environment. The method employs the partial path transition interface sampling technique we recently developed for the calculation of rate constants in diffusive systems. We illustrate the applicability of the technique by studying a simple dimer in a repulsive fluid, and show that the free energy can be obtained at no additional computational cost.
We introduce a path sampling method for the computation of rate constants for complex systems with a highly diffusive character. Based on the recently developed transition interface sampling (TIS) algorithm this procedure increases the efficiency by sampling only parts of complete transition trajectories. The algorithm assumes the loss of memory for diffusive progression along the reaction coordinate. We compare the new partial path technique to the TIS method for a simple diatomic system and show that the computational effort of the new method scales linearly, instead of quadratically, with the width of the diffusive barrier. The validity of the memory loss assumption is also discussed.