Numerical analysis of two ensemble eddy viscosity numerical regularizations of fluid motion

This report analyzes an efficient ensemble regularization algorithm for under‐resolved and convection dominated flows (including ones at higher Reynolds numbers). Computing an ensemble simultaneously allows each realization to access ensemble data. This allows use of means and fluctuations in regularizations used for each realization. The combined approach of ensemble time stepping and ensemble regularizations allows direct calculation of the turbulent viscosity coefficient and gives an unconditionally stable algorithm. It also suggests reconsidering an old but not as well‐developed definition of the mixing length. This mixing length vanishes at solid walls without van Driest damping, increases stability, and improves flow predictions in our preliminary tests. © 2014 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 31: 630–651, 2015     

THE ENSEMBLE KALMAN FILTER FOR MULTIDIMENSIONAL BIOECONOMIC MODELS

To integrate economic considerations into management decisions in ecosystem frameworks, we need to build models that capture observed system dynamics and incorporate existing knowledge of ecosystems, while at the same time accommodating economic analysis. The main constraint for models to serve in economic analysis is dimensionality. In addition, to apply in long‐term management analysis, models should be stable in terms of adjustments to new observations. We use the ensemble Kalman filter to fit relatively simple models to ecosystem or foodweb data and estimate parameters that are stable over the observed variability in the data. The filter also provides a lower bound on the noise terms that a stochastic analysis requires. In this paper, we apply the filter to model the main interactions in the Barents Sea ecosystem. In a comparison, our method outperforms a regression‐based approach.     

Hybrid Monte Carlo with adaptive temperature in mixed-canonical ensemble: Efficient conformational analysis of RNA

A hybrid Monte Carlo method with adaptive temperature choice is presented that exactly generates the distribution of a mixed-canonical ensemble composed of two canonical ensembles at low and high temperature. The analysis of resulting Markov chains with the reweighting technique shows an efficient sampling of the canonical distribution at low temperature whereas the high temperature component facilitates conformational transitions, which allows shorter simulation times. The algorithm is tested by comparing analytical and numerical results for the small n-butane molecule before simulations are performed for a triribonucleotide. Sampling the complex multiminima energy landscape of this small RNA segment, we observe enforced crossing of energy barriers. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1689–1697, 1998     

近独立子系系统的统计规律(二)——微正则分布函数

从微正则系统理论出发,导出了任意数目粒子构成的近独立子系系统的分布函数,在粒子数N趋于无限大的极限情况下,得到了麦克斯韦分布律.     

氢在多壁碳纳米管中的吸附储存

利用巨正则系综蒙特卡罗(GCMC)的方法模拟了氢在多壁碳纳米管中的吸附,氢气分子之间、氢气分子和碳原子之间的相互作用势能采用Lennard-Jones势能模型。模拟了不同结构参数(管内径、管壁数、管壁间距)的多壁碳纳米管在77K和298K下的吸附等温线,分析了多壁碳纳米管的管内径、管壁数以及管壁间距对吸附性能的影响。模拟结果表明:多壁碳纳米管的管壁数和管壁间距对吸附性能的影响较明显;管壁数越少,管壁间距越大,其吸附性能越好;多壁碳纳米管的管内径对其吸附性能的影响甚微。     

Directional quantum random walk induced by coherence

Quantum walk (QW), which is considered as the quantum counterpart of the classical random walk (CRW), is actually the quantum extension of CRW from the single-coin interpretation. The sequential unitary evolution engenders correlation between different steps in QW and leads to a non-binomial position distribution. In this paper, we propose an alternative quantum extension of CRW from the ensemble interpretation, named quantum random walk (QRW), where the walker has many unrelated coins, modeled as two-level systems, initially prepared in the same state. We calculate the walker's position distribution in QRW for different initial coin states with the coin operator chosen as Hadamard matrix. In one-dimensional case, the walker's position is the asymmetric binomial distribution. We further demonstrate that in QRW, coherence leads the walker to perform directional movement. For an initially decoherenced coin state, the walker's position distribution is exactly the same as that of CRW. Moreover, we study QRW in 2D lattice, where the coherence plays a more diversified role in the walker's position distribution.     

Carbon clusters

Some of the most significant discoveries and achievements concerning the mass spectra and gas phase ion chemistry of carbon clusters are reviewed. These include (1) nanosecond and femtosecond laser ionizations; (2) ion structures through ion/molecule reactions, ion chromatography, and computational methods; (3) carbon cluster cooling through radiative decay, dissociative decay, and thermionic emission; (4) mechanisms and energetics of fragmentation reactions; (5) endohedral fullerenes including recent data on ion beam implantation, and (6) ion chemistry as a function of the fullerene charge state.     

HCFC-R22的等效Stockmayer势能模型及汽液平衡分子模拟

采用等效Stockmayer势能模型得到R22的势能参数,并应用Gibbs系综模拟汽液平衡予以考察。模拟中,采用了Metropolis抽样及周期边界条件。模拟结果表明饱和液体密度精度较高,且饱和蒸汽的密度及蒸汽压的结果也十分令人满意,说明等效Stockmayer势能模型方法的可靠性和可行性。     

MCM-22型分子筛中苯分子吸附行为的蒙特卡罗模 拟研究

用巨正则统计系综蒙特卡罗模拟方法研究了纯硅MCM-22型分子筛(ITQ-1)中苯分子的吸附行为。结果表明苯分子在ITQ-1型分子筛中主要存在4个吸附位点。从苯分子粒子分布云图上可以看到苯分子的扩散和吸附主要在12元环超笼内发生。在苯分子的扩散过程中,S2位置附近的苯分子分布较为集中,而S3和S4附近的苯分子分布则较为离散。苯分子通过10元环窗口的运动路径势能面的计算结果表明,苯分子在12元环超笼内可以较为自由迁移,而通过10元环窗口从一个超笼扩散到附近的超笼时则需要较高的激发能量,这个能量大约为100kJ/mol。     

模拟吸附在狭缝微孔中的丙烷的微观结构

用巨正则系综MonteCarlo（GCEMC）方法模拟了活性碳孔吸附丙烷时的微观结构．在GCEMC模拟中,非极性丙烷分子采用单点LJ球状分子模型,狭缝活性碳孔墙采用10－4-3势能模型．在温度T＝134．3K下,模拟并观察到了丙烷分子在狭缝活性碳孔中的吸附、脱附以及毛细凝聚现象,得到了吸附等温线和孔中流体的局部密度轮廓图．从分子水平出发,详细分析了吸附、毛细冷凝时孔中流体的微观结构,为认识、理解吸附的微观机理提供了工具与借鉴．