Structure of solid monolayers and multilayers of n -hexane on graphite

We present all-atom molecular dynamics simulations ofn-hexane on the basal plane of graphite at monolayer and multilayer coverages. In keeping with experimental data, we find the presence of ordered adsorbed layers both at single monolayer coverage and when the adsorbed layer coexists with excess liquid adsorbate. Using a simulation method that does not impose any particular periodicity on the adsorbed layer, we quantitatively compare our results to the results of neutron diffraction experiments and find a structural transition from a uniaxially incommensurate lattice to a fully commensurate structure on increasing the coverage from a monolayer to a multilayer. The zig-zag backbone planes of all the alkane molecules lie parallel to the graphite surface at the multilayer coverage, while a few molecules are observed to attain the perpendicular orientation at monolayer coverage. Dedicated to Professor C N R Rao on his 70th birthday     

A RAPID APPROXIMATION FOR PREDICTING THE HYDROCARBON DISCOVERY RATE: PART 1. ASSESSING THE ACCURACY

The hydrocarbon discovery prediction problem is important to firms having to make decisions about the deployment of scarce exploration resources. Traditional methods for estimating the discovery rate rely on the completion of time consuming simulation experiments. A rapid approximation that does not require the completion of simulation exists and has been shown to have some promise as a prediction tool. This paper investigates the accuracy of the approximation method under a wide variety of distributional and drilling efficiency assumptions. The results indicate that the approximation produces predictions close to those of simulation under most of the tested conditions. This suggests that resource exploration firms could conveniently use the method for a wide variety of planning purposes without incurring the same costs in time and personnel required for simulation.     

Measurements and simulations of particle dispersion in a turbulent flow

A particle imaging technique has been used to collect droplet displacement statistics in a round turbulent jet of air. Droplets are injected on the jet axis, and a laser sheet and position-sensitive photomultiplier tube are used to track their radial displacement and time-of-flight. Dispersion statistics can be computed which are Lagrangian or Eulerian in nature. The experiments have been simulated numerically using a second-order closure scheme for the jet and a stochastic simulation for the particle trajectories. Results are presented for non-vaporizing droplets of sizes from 35 to 160 μm. The simulations have underscored the importance of initial conditions and early droplet displacement history on the droplet trajectory for droplets with large inertia relative to the turbulence. Estimates of initial conditions have been made and their effect on dispersion is quantified.     

狭义相对论效应──运动时钟变慢的计算机模拟演示实验

利用精炼的C语言进行程序设计，定量模拟狭义相结论的运动时钟变慢，并对处于两种不同时空观的时钟运行进行对比，使得时间膨胀效应变得直观。     

New Monte Carlo method for the self-avoiding walk

We introduce a new Monte Carlo algorithm for the self-avoiding walk (SAW), and show that it is particularly efficient in the critical region (long chains). We also introduce new and more efficient statistical techniques. We employ these methods to extract numerical estimates for the critical parameters of the SAW on the square lattice. We find=2.63820 ± 0.00004 ± 0.00030=1.352 ± 0.006 ± 0.025v=0.7590 ± 0.0062 ± 0.0042 where the first error bar represents systematic error due to corrections to scaling (subjective 95% confidence limits) and the second bar represents statistical error (classical 95% confidence limits). These results are based on SAWs of average length 166, using 340 hours CPU time on a CDC Cyber 170–730. We compare our results to previous work and indicate some directions for future research.     

Kinetics of CO oxidation on the surface of heterophase catalysts. Modeling by the Monte Carlo method

The Monte Carlo method has been used to simulate CO oxidation on a lattice consisting of various alternating patches: M1, where s(CO)>s(O₂) and M2, where s(CO)2). The reaction is shown to proceed over all the surface at low temperature as CO_ads spillover from M1 to M2 and backwards.     

Stationary states of crystal growth in three dimensions

A new Markov process describing crystal growth in three dimensions is introduced. States of the process are configurations of the crystal surface, which has a terrace-edge-kink structure. The states are continuous along edges but discrete across edges, in accordance with the very different rates for the two types of captures of particles. Stationary distributions, describing steady crystal growth, are found in general. To our knowledge, these are the first examples of stationary distributions for layered crystal growth in three dimensions. The steady growth rate and other quantities are obtained explicitly for two interacting edges. For many interacting edges, growth behavior is determined (a) in various asymptotic regimes including thermodynamic limits, (b) via simulations, and (c) using series (cluster) expansions in the slope of the surface, the first three coefficients being computed. The theoretical growth rates show a marked dependence on surface dimensions. This may contribute to the size dependence and dispersion in the observed growth rate of small crystals.     

Solid deformation induced by the adsorption of methane and methanol under sub- and supercritical conditions

Carbonaceous materials with some degree of flexibility in their physical structure can expand or contract under the influence of the forces exerted by adsorbed molecules. To gain insight into how adsorption of non-polar and polar fluids could deform a carbon solid, we present GCMC simulations of sub- and supercritical adsorption of methane and methanol in slit-shaped pores whose walls are made of graphene layers. Our extensive simulation study shows that there is a strong correlation between solvation pressure and solid deformation, and that the expansion or contraction of the pore strongly depends on adsorbate loading, temperature and pore size.     

Study of electron solvation in polar solvents using path integral calculations

A path-integral Monte Carlo algorithm for the simulation of electrons solvated in polar liquids is briefly outlined, and results are presented for the electron solvated in liquid water.