Monte Carlo molecular modeling

About: Monte Carlo molecular modeling is a research topic. Over the lifetime, 11307 publications have been published within this topic receiving 409122 citations.

On the size and shape of self-assembled micelles

Abstract: Equilibrium size and shape distributions of self-assembled micelles are investigated using lattice Monte Carlo simulation techniques. The micellar size distributions are shown to include a Gaussian peak of spherical micelles, in combination with an exponential tail of cylindrical micelles.

A Path Integral Monte Carlo Study of Liquid Neon and the Quantum Effective Pair Potential

Abstract: The path integral Monte Carlo (PIMC) method is used to simulate liquid neon at T=40 K It is shown that quantum effects are not negligible and that when the quantum effective pair potential is used in a classical molecular dynamics simulation the results obtained for the radial distribution function agrees with that predicted by a full path integral Monte Carlo simulation The validity of this procedure is further shown by comparing the results obtained by this method to experimental measurements of liquid neon at T=35 K

A pseudoatom theory for the liquid–vapor interface of simple metals: Computer simulation studies of sodium and cesium

Abstract: This paper describes a theory of the structure of the liquid–vapor interface of simple metal. The atomic motion is described by an effective Hamiltonian for the ions in an inhomogeneous metal. The ‘‘pseudoatom’’ Hamiltonian is derived by evaluating the electronic free energy of the metal to second order in the electron–ion pseudopotential. The model is completed by an approximate treatment of the metal–nonmetal transition which must occur in the traversal of the liquid–vapor interface. Using the derived effective Hamiltonian, Monte Carlo simulations of liquid sodium and cesium have been carried out. The Monte Carlo algorithm used is much more sophisticated than that employed in conventional simulations of liquids since the effective ion–ion interaction is density and position (relative to the surface) dependent, and therefore must be recalculated with each Monte Carlo displacement to insure convergence to a self‐consistent effective Hamiltonian and density distribution. Monte Carlo simulations of bulk liq...

Using a classical potential as an efficient importance function for sampling from an ab initio potential

Abstract: In this paper the ab initio potential of mean force for the formic acid–water system is calculated in a Monte Carlo simulation using a classical fluctuating charge molecular mechanics potential to guide Monte Carlo updates. The ab initio energies in the simulation are calculated using density-functional theory (DFT) methods recently developed by Salahub et al. [J. Chem. Phys. 107, 6770 (1997)] to describe hydrogen-bonded systems. Importance sampling methods are used to investigate structural changes and it is demonstrated that using a molecular mechanics importance function can improve the efficiency of a DFT simulation by several orders of magnitude. Monte Carlo simulation of the system in a canonical ensemble at T=300 K reveals two chemical processes at intermediate time scales: The rotation of the H2O bonded to HCOOH, which takes place on a time scale of 3 ps, and the dissociation of the complex which occurs in 24 ps. It is shown that these are the only important structural “reactions” in the formic ac...

Monte Carlo studies of the one-dimensional Ising spin glass with power-law interactions

Abstract: We present results from Monte Carlo simulations of the one-dimensional Ising spin glass with power-law interactions at low temperature, using the parallel tempering Monte Carlo method. For a set of parameters where the long-range part of the interaction is relevant, we find evidence for large-scale dropletlike excitations with an energy that is independent of system size, consistent with replica symmetry breaking. We also perform zero-temperature defect energy calculations for a range of parameters and find a stiffness exponent for domain walls in reasonable but by no means perfect agreement with analytic predictions.