Monte Carlo simulation of terpolymerization

A simulation of terpolymerization, using the Monte Carlo method, and a computer program which performs the calculations for finite and infinite chain length conditions, are described. Terpolymer composition and sequence distributions are given as a function of chain length for two terpolymer systems. It was found that statistical equilibrium is achieved at chain lengths of about 100 units.     

Monte Carlo simulation of microemulsion polymerization

Monte Carlo simulation of chemically reacting systems based on the master equation was used to describe the stochastic time evolution of the microemulsion polymerization system. A model was developed to demonstrate its applicability for hexyl methacrylate and styrene microemulsion polymerization. The properties of final latex, such as the particle size and molecular weight distributions were obtained simultaneously. The polymerization behavior and properties of final latexes were well reproduced. The model is valuable in confirming or elucidating the various mechanisms in the polymerization. The entry and desorption mechanism was well established to account for the polymerization kinetics. The general polymerization behavior of hydrophobic monomer in microemulsions was properly simulated by the model proposed.     

Monte Carlo simulation of polyampholyte-nanoparticle complexation

The complexation between a polyampholyte and a charged particle was investigated via Monte Carlo simulations on an off-lattice. The simulations revealed that there are three regions for the conformation of the complex formed between a positively charged particle and a polyampholyte chain. When the charge density and the size of the particle were small, the chain adsorbed on the particle surface maintained to a large extent its configuration from the bulk (spherical, dumb-bell, necklace or rod-like). By increasing the charge density and the particle size, the polyampholyte chain has collapsed on the surface. Further increases of the charge density and size of the particle caused a segregation of the beads of the sub-chains with mostly positive charges from those with mostly negative charges, those richer in positive charges being repelled by the particle. The simulation results are compared with some analytical results.     

Monte Carlo simulation of nano-particle sintering

This paper uses a multi-state Potts model to simulate the sintering of nano-particles by boundary migration and evaporation-condensation. The variables in this simulation are the reduced temperature, a next-nearest neighbour weighting and the ratio of interfacial to surface energy. The effect of these parameters on simulation of sintering of two and three-particle clusters is systematically explored as a basis for the study of more complex aggregates.     

Monte Carlo simulation of ferroelectric composites

On the basis of 0–3/1–3 mix‐connectivity model of composites, a new computer model was introduced to simulate the changing of small ceramic particle size of composites. Monte Carlo algorithm was applied to calculate the effects of particle size on dielectric constant, piezoelectric coefficient, pyroelectric coefficient, and other electrical parameters. Compared with other models, this new model was proved to be more reasonable. POLYM. COMPOS., 28:739–742, 2007. © 2007 Society of Plastics Engineers     

Monte Carlo simulation of particulate matter segregation

Size segregation occurs when particulate matter is subjected to some form of shaking or vibration. This segregation has been the subject of much interest to industries dealing with granular materials. We present the results of new Monte Carlo simulations, which provide insight into the essentially geometric origin of the segregation effect. Results show excellent agreement with segregation observed in experimental systems by other researchers.     

气溶胶在毛细管中输运Monte Carlo模拟

气溶胶在管道中的输运广泛应用于气溶胶采样、监测和气溶胶的危害评价中,前人基于对流扩散方程、流体速度分布规律,结合初始条件和边界条件,对气溶胶粒子在管道中的扩散特性进行了理论分析,取得了一定成功．Monte Carlo方法作为一种统计实验方法,在模拟中子或光子在介质中的Markoff输运过程中取得了巨大成功．另外,Monte Carlo方法也成功用于吸附质在多孔介质中的吸附和解吸特征研究．气溶胶粒子在气体介质中,由于受到气体分子的随机碰撞,     

Monte Carlo simulation of electron-solid interactions in cement-based materials

Knowledge of the size of the electron-solid interaction volume and the sampling volume of various signals within it is important for interpretation of images and analytical results obtained from electron microscopy. In this study we used a Monte Carlo technique to simulate electron trajectories in order to investigate the shape and size of the interaction volume, the spatial and energy distribution of backscattered electrons and characteristic X-rays in cement-based materials. We found that the maximum penetration depth of the electron trajectories ranges from 0.75 to 1.5 μm at 10 keV and from 2.5 to 5.0 μm at 20 keV. For backscattered electrons, the maximum sampling depth is about 30% of the interaction volume depth and its lateral dimension is close to the interaction volume depth. The sampling volume size of characteristic X-rays is a substantial fraction of the interaction volume. For ettringite, the amount of material analysed in X-ray microanalysis is in the order of 1 to 100 μm³ at conventional SEM accelerating voltages of 10 to 20 keV.     

Monte Carlo simulation of radiation-induced solid state polymerization

A Monte Carlo method was used for a computer simulation of radiation-induced solid state polymerization. The propagation of polymer chains was simulated by means of self-avoiding random walks on a tetrahedral lattice. The initiation and termination of the chains were modelled by pseudorandom processes. The influence of conditions of the in-source process on the post-polymerization kinetics and on the degree of polymerization of the polymers was studied.     

Monte Carlo simulation of the PEMFC catalyst layer

The performance of the polymer electrolyte membrane fuel cell (PEMFC) is greatly controlled by the structure of the catalyst layer. Low catalyst utilization is still a significant obstacle to the commercialization of the PEMFC. In order to get a fundamental understanding of the electrode structure and to find the limiting factor in the low catalyst utilization, it is necessary to develop the mechanical model on the effect of catalyst layer structure on the catalyst utilization and the performance of the PEMFC. In this work, the structure of the catalyst layer is studied based on the lattice model with the Monte Carlo simulation. The model can predict the effects of some catalyst layer components, such as Pt/C catalyst, electrolyte and gas pores, on the utilization of the catalyst and the cell performance. The simulation result shows that the aggregation of conduction grains can greatly affect the degree of catalyst utilization. The better the dispersion of the conduction grains, the larger the total effective area of the catalyst is. To achieve higher utilization, catalyst layer components must be distributed by means of engineered design, which can prevent aggregation.     

水在ZSM-5型分子筛中吸附的Monte Carlo模拟

构建了ZSM-5型分子筛物理模型,采用Connoly表面方法和Solvent表面方法对ZSM-5型分子筛的几何结构和性质进行了模拟分析。通过巨正则系综蒙特卡罗方法(GCMC)模拟研究了水蒸气在ZSM-5型分子筛上的吸附特性。通过模拟方法看到了实验难以表征的水蒸气在分子筛中具体吸附位,研究了压力、温度和硅铝比对ZSM-5型分子筛吸附性能的影响及其吸附热的变化规律。     

Monte Carlo simulation of kinetic discontinuities in hydrocarbon hydrogenation reactions

Recent experimental studies of alkene and alkyne hydrogenation reactions have shown the presence of a transition between a reactive regime at low hydrocarbon surface coverage and a less reactive regime in which the catalyst surface is saturated with the hydrocarbon. This transition is discontinuous but reversible. Langmuir-Hinshelwood rate expressions cannot account for this discontinuity between the two regimes, indicating that the origin of the transition is related to the non-random distribution of reactants on the catalyst surface. Time-dependent Monte Carlo simulations of ethylene hydrogenation have been used to predict the presence of this transition and investigate the complex dynamics of the reaction. This revised version was published online in July 2006 with corrections to the Cover Date.     

均匀性试验抽样误差的蒙特卡罗模拟

对现行均匀性试验抽样误差和扩大样本容量后的抽样误差,应用蒙特卡罗方法进行数值模拟。结果表明,当总体标准偏差为1.5MPa,样本容量为10,对应水泥28d抗压强度分别为40MPa、50MPa和60MPa时,以变异系数表示的抽样误差分别为1.7%、1.4%和1.1%。这个误差很大,可能导致对水泥均匀性的错误评价。根据扩大样本容量后的抽样误差模拟结果,提出了均匀性试验抽样方法的修改建议。     

Monte Carlo simulation of sequence distributions of acrylonitrile copolymers

A Monte Carlo simulation examining the effect of monomer ratios on the composition and sequence distribution of acrylonitrile(AN) copolymers with N‐vinyl pyrrolidone (NVP), itaconic acid (IA), and acrylic acid (AA) as comonomers has been developed. The Kelen–Tudos method was used to estimate monomer reactivity ratios. The results of the simulation are consistent with the academic conclusion and are as foreseen by the experimental data. The average number of NVP identical monomers in a sequence length of AN/NVP copolymer chain increases continuously and the average number of AN identical monomers in a sequence length shows a prominent decrease with an increase of NVP concentration in the feed. Changes in the monomer average number of AN/IA and AN/AA copolymers in a sequence length were the same as those of AN/NVP copolymer with an increase of comonomer concentration in the feed. The optimum weight ratio of AN with comonomers for manufacturing carbon fibers is 98/2. © 2005 Wiley Periodicals, Inc. J Appl Polym Sci 96: 483–488, 2005     

Monte Carlo simulation of xylene isomerization over zeolite catalysts

The isomerization reaction of xylene was simulated by means of the Monte Carlo method based on the experimentally observed parameters, including the diffusivity, equilibrium adsorption constant and intrinsic rate constant. The dependence of the product selectivity upon the Thiele modulus was examined and the results were satisfactorily consistent with those of the continuous model as well as the experiments. This suggests that the Monte Carlo method is helpful for investigating the nature of shape selectivity in zeolite-catalyzed reactions.     

Monte Carlo simulation of particle breakage process during grinding

The Monte Carlo method is quite useful in the modeling of particulate systems. It is used here to simulate the particle brekage process during grinding that can be represented by a population balance equation. The simulation technique is free from discretization of time or size. The results of simulation under restricted conditions of grinding compare very well with the available analytical solution of the population balance equation. The procedure is extended to simulate the grinding process in its entirety. This method provides an alternative to the modeling of the grinding process where the governing population balance equation cannot be readily solved.     

Monte Carlo simulation of terpolymerization: Optimizing the simulation and post-processing times

Monte Carlo simulations are a useful and easy way to understand a polymerization reaction process properly. However, achieving reliable results with Monte Carlo simulations can also lead to prohibitive computational times and a considerable amount of data to be processed afterward. The present study analyses the Monte Carlo simulation of a steady-state terpolymerization process to reduce the overall computational time of the simulation and the post-processing of its results. Different sorting algorithms (Bubble, Insertion, Selection, and Tim) and Python libraries (Joblib and Numba) were used. The chain composition distribution and the micro-structures resultant of different scenarios were assessed by processing the simulated mechanism results. The simulation time results indicate the Tim sorting algorithm as the best to use in the post-processing step and the Numba library as the best suited for both the simulation and the post-processing step.     

Monte Carlo simulation studies of the catalytic combustion of methane

A Monte Carlo (MC) simulation is carried out of the catalytic oxidation of methane based on the pseudo-Langmuir-Hinshelwood (LH) mechanism proposed by Iglesia et al., that attempts to interpret the behavior of this reaction, which from experiments is assumed to be of the Mars-van Krevelen type. The results interpret reasonably some experimental findings (reaction order with respect to H₂O, CH₄, activity and structural sensitivity) if certain criteria based on the experiment and some laboratory data for the kinetic and thermodynamic parameters from the literature are considered.