Atomic scale KMC simulation of {100} oriented CVD diamond film growth under low substrate temperature—Part I Simulation of CVD diamond film growth under Joe-Badgwell-Hauge model

The growth of (100} oriented CVD (Chemical Vapor Deposition) diamond film under Joe-Badgwell-Hauge (J-B-H) model is simulated at atomic scale by using revised KMC (Kinetic Monte Carlo) method. The results show that: (1) under Joe's model, the growth mechanism from single carbon species is suitable for the growth of (100) oriented CVD diamond film in low temperature; (2) the deposition rate and surface roughness (Rq) under Joe's model are influenced intensively by temperature (Ta) and not evident bymass fraction W of atom chlorine; (3)the surface roughness increases with the deposition rate, i.e. the film quality becomes worse with elevated temperature, in agreement with Grujicic's prediction; (4) the simulation results cannot make sure the role of single carbon insertion.

Atomic scale KMC simulation of {100} oriented CVD diamond film growth under low substrate temperature-Part Ⅱ Simulation of CVD diamond film growth in C-H system and in Cl-containing systems

The growth of {100}-oriented CVD diamond film under two modifications ofJ-B-H model at low substrate temperatures was simulated by using a revised KMC method at atomicscale. The results were compared both in Cl-containing systems and in C-H system as follows: (1)Substrate temperature can produce an important effect both on film deposition rate and on surfaceroughness; (2) Aomic Cl takes an active role for the growth of diamond film at low temperatures; (3){100}-oriented diamond film cannot deposit under single carbon insertion mechanism, which disagreeswith the predictions before; (4) The explanation of the exact role of atomic Cl is not provided inthe simulation results.

Study on the Effects of Land Surface Heterogeneities in Temperature and Moisture on Annual Scale Regional Climate Simulation

The ＂combined approach＂, which is suitable to represent subgrid land surface heterogeneity in both interpatch and intra-patch variabilities, is employed in the BiOsphere/Atmosphere Transfer Scheme （BATS） as a land surface component of the regional climate model RegCM3 to consider the heterogeneities in temperature and moisture at the land surface, and then annual-scale simulations for 5 years （1988-1992） were conducted. Results showed that on the annual scale, the model＇s response to the heterogeneities is quite sensitive, and that the effect of the temperature heterogeneity （TH） is more pronounced than the moisture heterogeneity （MH）. On the intraannual scale, TH may lead to more （less） precipitation in warm （cold） seasons, and hence lead to larger intraannual variability in precipitation; the major MH effects may be lagged by about 1 month during the warm, rainy seasons, inducing -6% more precipitation for some sub-regions. Additionally, the modeled climate for the northern sub-regions shows larger sensitivities to the land surface heterogeneities than those for the southern sub-regions. Since state-of-art land surface models seldom account for surface intra-patch variabilities, this study emphasizes the importance of including this kind of variability in the land surface models.

SIMPLIFIED SCALING TRANSFORMATION FOR THE NUMERICAL SIMULATION OF MEMS DEVICES WITH THIN FILM STRUCTURES

Thin film is a widely used structure in the present microelectromechanical systems （MEMS） and plays a vital role in many functional devices. However, the great size difference between the film＇s thickness and its planar dimensions makes it difficult to study the thin film performance numerically. In this work, a scaling transformation was presented to make the different dimensional sizes equivalent, and thereby, to improve the grid quality considerably. Two numerical experiments were studied to validate the present scaling transformation method. The numerical results indicated that the largest grid size difference can be decreased to one to two orders of magnitude by using the present scaling transformation, and the memory required by the numerical simulation, i.e., the total grid number, could be reduced by about two to three orders of magnitude, while the numerical accuracies with and without this scaling transformation were nearly the same.

Influence of Dodecyl Trimethylammonium Chloride on the Structure and Properties of Konjac Glucanmannan

This study presents the interaction between konjac glucanmannan（KGM） and cationic surfactant dodecyl trimethylammonium chloride（DTAC） to provide theoretical guidance and prediction for the experimental design and application of this composite system. Dissipative particle dynamics（DPD） method was used to simulate the interaction between KGM and the cationic surfactant. Influences of concentration, temperature and shear process on the structure and properties of aggregates were mainly examined. The results revealed that the density peak increased with the increase of concentration of KGM. With increasing the temperature, density peak moved to the right and increased, and then decreased when the temperature rose to a certain value. The density peak moved to the right at the low shear rate while decreased at the high one. During simulation, the high viscosity related to the low diffusion rate, which made it difficult to form a large continuous phase.

Scale adaptive simulation of vortex structures past a square cylinder

The scale adaptive simulation（SAS） turbulence model is evaluated on a turbulent flow past a square cylinder using the open-source CFD package OpenF OAM 2.3.0. Two and three-dimensional simulations are performed to determine global quantities like drag and lift coefficients and Strouhal number in addition to mean and fluctuating velocity profiles in the recirculation and wake regions. SAS model is evaluated against the Shear Stress Transport k-ω（SST） model and also compared with previously reported results based on DES, LES and DNS turbulence approaches. Results show that global quantities along with mean velocity profiles are well-captured by 2-D SAS model. The 3-D SAS model also succeeded in providing comparable results with recently published DES study on Reynolds shear stress and velocity fluctuation components using about 12 times lower computational cost. It is shown that large values of the SAS model constant result in too dissipative behavior, so that proper calibration of the SAS model constant for different turbulent flows is vital.

SimK:A Large-Scale Parallel Simulation Engine

Simulation is an important method to evaluate future computer systems. Currently microprocessor architecture has switched to parallel, but almost all simulators remained at sequential stage, and the advantages brought by multi-core or many-core processors cannot be utilized. This paper presents a parallel simulator engine （SimK） towards the prevalent SMP/CMP platform, aiming at large-scale fine-grained computer system simulation. In this paper, highly efficient synchronization, communication and buffer management policies used in SimK are introduced, and a novel lock-free scheduling mechanism that avoids using any atomic instructions is presented. To deal with the load fluctuation at light load case, a cooperated dynamic task migration scheme is proposed. Based on SimK, we have developed large-scale parallel simulators HppSim and HppNetSim, which simulate a full supercomputer system and its interconnection network respectively. Results show that HppSim and HppNetSim both gain sound speedup with multiple processors, and the best normalized speedup reaches 14.95X on a two-way quad-core server.

THE UNIQUE PROPERTIES OF THE SOLID-LIKE CONFINED LIQUID FILMS:A LARGE SCALE MOLECULAR DYNAMICS SIMULATION APPROACH

The properties of the confined liquid are dramatically different from those of the bulk state, which were reviewed in the present work. We performed large-scale molecular dynamics simulations and full-atom nonequilibrium molecular dynamics simulations to investigate the shear response of the confined simple liquid as well as the n-hexadecane ultrathin films. The shear viscosity of the confined simple liquid increases with the decrease of the film thickness. Apart from the well-known ordered structure, the confined n-hexaxiecane exhibited a transition from 7 layers to 6 in our simulations while undergoing an increasing shear velocity. Various slip regimes of the confined n-hexadecane were obtained. Viscosity coefficients of individual layers were examined and the results revealed that the local viscosity＇coefficient varies with the distance from the wall. The individual n-hexadecane layers showed the shear-thinning behaviors which can be correlated with the occurrence of the slip. This study aimed at elucidating the detailed shear response of the confined liquid and may be used in the design and application of microand nano-devices.

Atomistic simulations of plasma catalytic processes

There is currently a growing interest in the realisation and optimization of hybrid plasma/catalyst systems for a multitude of applications, ranging from nanotechnology to environmental chemistry. In spite of this interest, there is, however, a lack in fundamental understanding of the underlying processes in such systems. While a lot of experimental research is already being carded out to gain this understanding, only recently the first simulations have appeared in the literature. In this contribution, an overview is presented on atomic scale simulations of plasma catalytic processes as carried out in our group. In particular, this contribution focusses on plasma-assisted catalyzed carbon nanostructure growth, and plasma catalysis for greenhouse gas conversion. Attention is paid to what can routinely be done, and where challenges persist.

The application of nonlocal theory method in the coarse-grained molecular dynamics simulations of long-chain polylactic acid

The micro-capsules used for drug delivery are fabricated using polylactic acid（PLA）,which is a biomedical material approved by the FDA.A coarse-grained model of long-chain PLA was built,and molecular dynamics（MD）simulations of the model were performed using a MARTINI force field.Based on the nonlocal theory,the formula for the initial elastic modulus of polymers considering the nonlocal effect was derived,and the scaling law of internal characteristic length of polymers was proposed,which was used to adjust the cut-off radius in the MD simulations of PLA.The results show that the elastic modulus should be computed using nonlinear regression.The nonlocal effect has a certain influence on the simulation results of PLA.According to the scaling law,the cut-off radius was determined and applied to the MD simulations,the results of which reflect the influence of the molecular weight change on the elastic moduli of PLA,and are in agreement with the experimental outcome.

Numerical investigation of drag force on flow through circular array of cylinders

A 2-D model for flow through a circular patch with an array of vertical circular cylinders in a channel is established using the Navier-Stokes equations with a hybrid RANS/LES turbulence model-the Scale Adaptive Simulation （SAS） model. The applica- bility of the model is first validated by test cases where experimental data are available for comparison with the computed results. It is verified that the present model can predict well the average velocity and turbulence structure. The drag force and drag coefficient are then calculated using the present model for a number of cases with different solid volume fractions, cylinder Reynolds numbers and patch diameters. It is shown that the drag coefficient increases with increasing solid volume fraction, but decreases with increa- sing Reynolds number. However, the drag coefficient is independent of the diameter of circular batch when the solid volume fraction and Reynolds number are kept constant.

Scaling Analysis of Thermal-Hydraulics for Steam Generator Passive Heat Removal System

Steam generator passive heat removal system(SG-PHRS) is used as a passively safe mode to provide decay heat removal in some advanced pressurized water reactors. Due to the structure characteristics of steam generator(SG), there are two natural circulation loops coupling in SG-PHRS in case of a safety-related event. The existing natural circulation scaling criteria could be used to simulate the natural circulation inside SG. Two-phase natural circulation loop is studied carefully, and the dominant effects of SG on behaviors of natural circulation in passive heat removal system are presented. Based on the understanding of SG-PHRS operation, system pressure transient scaling and two-phase natural circulation scaling are analyzed by establishing the relevant continuity,integral momentum and energy equations in one-dimensional area-averaged forms. With modified equations,similarity criteria for SG-PHRS are obtained for engineering application. In addition, equal height simulation and reduced height simulation are studied.