Potential-Decomposition Strategy in Markov Chain Monte Carlo Sampling Algorithms

We introduce the potential-decomposition strategy （PDS）, which can be used in Markov chain Monte Carlo sampling algorithms. PDS can be designed to make particles move in a modified potential that favors diffusion in phase space, then, by rejecting some trial samples, the target distributions can be sampled in an unbiased manner. Furthermore, if the accepted trial samples are insumcient, they can be recycled as initial states to form more unbiased samples. This strategy can greatly improve efficiency when the original potential has multiple metastable states separated by large barriers. We apply PDS to the 2d Ising model and a double-well potential model with a large barrier, demonstrating in these two representative examples that convergence is accelerated by orders of magnitude.     

Effect of incomplete thermal accommodation on intensive subsonic gas condensation

The direct Monte Carlo simulation method is used for investigating the effect of the thermal accommodation coefficient α _E on the relation for the Knudsen layer in the presence of intensive subsonic condensation. It is shown that the deviation of α _E from unity may significantly affect the flow parameters, in particular, M_lim, the Mach number value limiting for subsonic condensation. It is shown that a decrease in α _E leads to an increase in M_lim (M_lim < 1) if the relative flow temperature (ratio of the outer Knudsen layer boundary to the surface temperature) T < 1 and to a decrease in M_lim if T > 1. It is shown that for mirror reflection of molecules from the surface this effect may intensify.     

Phase behavior and interfacial properties of diblock copolymer-homopolymer ternary mixtures: Influence of volume fraction of copolymers and interaction energy

We use a Monte Carlo method to study the phase and interfacial behaviors of A-b-B diblocks in a blend of homopolymers, A and B, which are confined between two asymmetric hard and impenetrable walls. Our results show that, when the interaction strength is weak, the block copolymersare uniformly distributed in the ternary mixtures under considered concentrations. Under strong interaction strength, distribution region of the block copolymers changes from a single smooth interface to a curved interface or multi-layer interface in the ternary mixtures. Furthermore, our findings show that with increasing volume fraction of A-b-B diblock copolymer(фC), copolymer profiles broaden while фC≥ 0.4, a lamellar phase is formed and by further increasing фC, more thinner layers are observed. Moreover, the results show that, with the increase of фC, the phase interface first gradually transforms from plane to a curved surface rather than micelle or lamellar phase while with the increase of the interaction between A and B segments(ε_(AB)), the copolymer chains not only get stretched in the direction perpendicular to the interface, but also are oriented. The simulations also revealthat the difference between symmetric and asymmetric copolymers is negligible in statistics if the lengths of two blocksare comparable.     

Mixed monte carlo/molecular dynamics simulations in explicit solvent

A mixed Monte Carlo/Molecular Dynamics method using the trial moves for peptide backbone sampling known as Concerted Rotations with Angles was implemented. The algorithm was used to study polyalanine systems. Equivalent results to conventional Molecular Dynamics were obtained for simulations of Ala₆ in implicit solvent. To test the efficiency of the implemented method, several 150 ns simulations of Ala₁₂ in explicit water were performed. The results show that the present method yields significantly faster formation of secondary structure than the conventional Molecular Dynamics simulations. This opens the possibility to selectively sample alanine‐rich regions of larger peptides or proteins. It remains to be established whether hydrophilic amino acid residues can be successfully treated with the present methodology. © 2012 Wiley Periodicals, Inc.     

Replica sub-permutation method for molecular dynamics and monte carlo simulations

We propose an improvement of the replica-exchange and replica-permutation methods, which we call the replica sub-permutation method (RSPM). Instead of considering all permutations, this method uses a new algorithm referred to as sub-permutation to perform parameter transition. The RSPM succeeds in reducing the number of combinations between replicas and parameters without the loss of sampling efficiency. For comparison, we applied the replica sub-permutation, replica-permutation, and replica-exchange methods to a β-hairpin mini protein, chignolin, in explicit water. We calculated the transition ratio and number of tunneling events in the parameter space, the number of folding–unfolding events, the autocorrelation function, and the autocorrelation time as measures of sampling efficiency. The results indicate that among the three methods, the proposed RSPM is the most efficient in both parameter and conformational spaces. © 2019 Wiley Periodicals, Inc.     

超支化聚合反应的多尺度模拟

超支化聚合物具有与树枝状大分子相似的物理和化学性质,其具有合成简单、分子量分布宽等突出特点,超支化聚合物分子的结构形成取决于聚合反应过程,本文介绍了超支化聚合反应模拟研究的最新进展.首先介绍了八位置键涨落粗粒化格子模型在超支化聚合反应模拟中的应用,该方法考虑了聚合物分子空间位阻效应、分子内成环和反应点活性等影响因素,从而可以模拟不同类型的超支化聚合反应;为了定量描述单体和聚合物分子结构,研究者进一步发展了杂化多尺度超支化聚合反应模拟方法,该方法通过玻尔兹曼反演迭代方法获取单体和聚合物特异性粗粒化力场,然后通过粗粒化分子动力学方法结合反应性Monte Carlo方法对特异性超支化聚合反应进行定量模拟.多尺度聚合反应模拟不仅可以精确计算超支化聚合物分子量、多分散性指数和支化度等一般性聚合物参数,还可以获取分子成环率、超支化大分子构象等重要分子结构信息,在超支化聚合反应基础研究与预测方面具有重要应用价值.     

结构可靠性仿真方法研究简

可靠性仿真是对复杂结构系统进行可靠性分析计算最为有效的方法,引起了研究者越来越广泛的关注. 综合目前结构可靠性仿真方法研究现状,介绍了蒙特卡罗（Monte-Carlo,MC）法、极限状态方程重构法、随机有限元法（stochastic finite element method,SFEM）进行结构可靠性仿真计算的特点及发展现状,归纳了固体火箭发动机（solid rocket motor,SRM）结构可靠性的特点及当前进行仿真的方法;并在此基础上分析了目前结构可靠性仿真方法及对SRM 结构可靠性进行仿真分析计算时存在的不足及需要进一步研究的内容.     

Effects of component ratio and easy axes distribution on the exchange bias in ferromagnetic-antiferromagnetic random alloys

For a ferromagnetic (FM)-antiferromagnetic (AFM) system with composition x(FM)+(AFM)_1−x, a modified Monte Carlo Metropolis method is performed to study the effects of x and easy axes distribution at the FM/AFM nearest neighbors on exchange bias field H_E, coercivity H_C, and vertical magnetization shift M_E after cooling under different magnetic fields h_CF. When the orientations of easy axes are uniform, the x dependence of H_E and M_E undergo a non-monotonous to monotonous process with the increase of h_CF, whereas H_C shows a more complex behavior. On the other hand, for the case of the random orientation, H_C has a peak around x=0.5, while M_E decreases with the increase of x. H_E exhibits negative extrema at small x and disappears for larger x. However, abnormal positive H_E observed depends on the frustration and the distinct trends of two coercive fields with x in such a special model.     

Monte Carlo technique for very large ising models

Rebbi's multispin coding technique is improved and applied to the kinetic Ising model with size 600*600*600. We give the central part of our computer program (for a CDC Cyber 76), which will be helpful also in a simulation of smaller systems, and describe the other tricks necessary to go to large lattices. The magnetizationM atT=1.4*T _c is found to decay asymptotically as exp(-t/2.90) ift is measured in Monte Carlo steps per spin, and M(t = 0) = 1 initially.     

临界装置实验大厅散射中子分布研究

采用蒙特卡罗方法,通过MCNP5程序对实验大厅内不同散射体产生的散射贡献及散射中子分布进行了计算。结果表明,散射中子强度随离开临界中子源距离先呈减小趋势,在接近大厅墙壁处则出现增加,呈现明显的W形状。同时设计并验证了模拟结果的正确性,结果表明模拟计算与实验测量结果的趋势相同,证明了计算结果的可靠性。