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Highly Scalable Quantum Transfer Matrix Simulations of Molecule-Based Nanomagnets on a Parallel IBM BlueGene/P Architecture 基于并行IBM BlueGene/P架构的分子纳米磁体的高可扩展量子转移矩阵模拟
Pub Date : 2016-01-01 DOI: 10.12921/CMST.2016.22.02.003
M. Antkowiak, Ł. Kucharski, R. Matysiak, G. Kamieniarz
In this work we present a very efficient scaling of our two applications based on the quantum transfer matrix method which we exploited to simulate the thermodynamic properties of Cr9 and Mn6 molecules as examples of the uniform and non-uniform molecular nanomagnets. The test runs were conducted on the IBM BlueGene/P supercomputer JUGENE of the Tier-0 performance class installed in the Jülich Supercomputing Centre.
在这项工作中,我们提出了一个基于量子转移矩阵方法的非常有效的缩放我们的两个应用程序,我们利用它来模拟Cr9和Mn6分子的热力学性质,作为均匀和非均匀分子纳米磁体的例子。测试运行在安装在j lich超级计算中心的Tier-0性能级别的IBM BlueGene/P超级计算机JUGENE上进行。
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引用次数: 1
Quantitative Modeling of Physical Properties of Crude Oil Hydrocarbons Using Volsurf+ Molecular Descriptors 利用Volsurf+分子描述符对原油烃类物性进行定量建模
Pub Date : 2016-01-01 DOI: 10.12921/CMST.2016.0000022
S. Saaidpour, F. Ghaderi
The quantitative structure-property relationship (QSPR) method is used to develop the correlation between structures of crude oil hydrocarbons and their physical properties. In this study, we used VolSurf+ descriptors for QSPR modeling of the boiling point, Henry law constant and water solubility of eighty crude oil hydrocarbons. A subset of the calculated descriptors selected using stepwise regression (SR) was used in the QSPR model development. Multivariate linear regressions (MLR) are utilized to construct the linear models. The prediction results agree well with the experimental values of these properties. The comparison results indicate the superiority of the presented models and reveal that it can be effectively used to predict the boiling point, Henry law constant and water solubility values of crude oil hydrocarbons from the molecular structures alone. The stability and predictivity of the proposed models were validated using internal validation (leave one out and leave many out) and external validation. Application of the developed models to test a set of 16 compounds demonstrates that the new models are reliable with good predictive accuracy and simple formulation.
采用定量构性关系(QSPR)方法研究了原油烃类结构与物性之间的关系。在这项研究中,我们使用VolSurf+描述符对80种原油烃类的沸点、亨利定律常数和水溶性进行了QSPR建模。使用逐步回归(SR)选择的计算描述符子集用于QSPR模型开发。采用多元线性回归(MLR)构建线性模型。预测结果与实验值吻合较好。对比结果表明了所提模型的优越性,表明所提模型能有效地从分子结构上预测原油烃类的沸点、亨利定律常数和水溶性值。所提出模型的稳定性和预测性通过内部验证(省略一个和多个)和外部验证进行验证。将所建立的模型应用于16种化合物的测试,结果表明该模型具有预测精度高、公式简单等优点。
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引用次数: 1
BEM Utility for Simulation of Linear Thermal Bridges 线性热桥仿真BEM实用程序
Pub Date : 2016-01-01 DOI: 10.12921/CMST.2016.22.01.003
A. Werner-Juszczuk, P. Rynkowski
This paper aims to prove utility of the boundary element method for modelling 2D heat transfer in complex multiregions, particularly in thermal bridges. It proposes BEM as an alternative method commonly applied in commercial software for simulation of temperature field and heat flux in thermal bridges, mesh methods (FEM, FDM).The BEM algorithm with Robin boundary condition is developed for modelling 2D heat transfer in complex multi-regions. Simulation is performed with the authoring Fortran program. The developed mathematical algorithm and computer program are validated according to standard EN ISO 10211:2007. Two examples of complex thermal bridges that commonly appears in house building are presented. Analysis of two reference cases, listed in standard ISO, confirms utility of the proposed BEM algorithm and Fortran program for simulation of linear thermal bridges. Conditions, quoted in standard ISO, are satisfied with models of a relatively small number of boundary elements. Performed validation constitutes the base for further development of BEM as an efficient method for modelling heat transfer in building components, and for the prospective application in commercial software.
本文旨在证明边界元方法在复杂多区域,特别是热桥中模拟二维传热的实用性。提出了边界元法作为商业软件中常用的热桥温度场和热流密度模拟的替代方法,网格法(FEM, FDM)。提出了一种具有Robin边界条件的边界元算法,用于模拟复杂多区域的二维传热。用编写的Fortran程序进行了仿真。根据EN ISO 10211:2007标准对所开发的数学算法和计算机程序进行了验证。介绍了住宅建筑中常见的两个复杂热桥的实例。对ISO标准中列出的两个参考案例的分析,证实了所提出的BEM算法和Fortran程序在线性热桥模拟中的实用性。标准ISO中所引用的条件,满足于边界元素数量相对较少的模型。所进行的验证为边界元法作为一种有效的建筑构件传热建模方法的进一步发展以及在商业软件中的预期应用奠定了基础。
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引用次数: 2
Physical Ergodicity and Exact Response Relations for Low-dimensional Maps 低维地图的物理遍历性和精确响应关系
Pub Date : 2016-01-01 DOI: 10.12921/CMST.2016.22.02.002
L. Rondoni, G. Dematteis
Recently, novel ergodic notions have been introduced in order to find physically relevant formulations and derivations of fluctuation relations. These notions have been subsequently used in the development of a general theory of response, for time continuous deterministic dynamics. The key ingredient of this theory is the Dissipation Function Ω, that in nonequilibrium systems of physical interest can be identified with the energy dissipation rate, and that is used to determine exactly the evolution of ensembles in phase space. This constitutes an advance compared to the standard solution of the (generalized) Liouville Equation, that is based on the physically elusive phase space variation rate. The response theory arising in this framework focuses on observables, rather than on details of the dynamics and of the stationary probability distributions on phase space. In particular, this theory does not rest on metric transitivity, which amounts to standard ergodicity. It rests on the properties of the initial equilibrium, in which a system is found before being perturbed away from that state. This theory is exact, not restricted to linear response, and it applies to all dynamical systems. Moreover, it yields necessary and sufficient conditions for relaxation of ensembles (as in usual response theory), as well as for relaxation of single systems. We extend the continuous time theory to time discrete systems, we illustrate our results with simple maps and we compare them with other recent theories.
近年来,为了寻找涨落关系的物理相关公式和推导,引入了新的遍历概念。这些概念随后被用于时间连续确定性动力学的一般响应理论的发展。该理论的关键组成部分是耗散函数Ω,在非平衡系统中,物理兴趣可以用能量耗散率来识别,并用于精确确定相空间中系整体的演化。与基于物理上难以捉摸的相空间变化率的(广义)Liouville方程的标准解相比,这是一种进步。在此框架下产生的响应理论侧重于可观测值,而不是动力学的细节和相空间上的平稳概率分布。特别是,这个理论不依赖于度量传递性,这相当于标准遍历性。它依赖于初始平衡的性质,在初始平衡中,系统在被扰动离开该状态之前被发现。这个理论是精确的,不局限于线性响应,它适用于所有的动力系统。此外,它还为系综的松弛(如通常的响应理论)以及单个系统的松弛提供了必要和充分条件。我们将连续时间理论扩展到时间离散系统,我们用简单的映射来说明我们的结果,并将它们与其他最新的理论进行比较。
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引用次数: 4
Optimal Cusum Control Chart for Censored Reliability Data with Log-logistic Distribution 具有logistic分布的截尾可靠性数据的最优客户控制图
Pub Date : 2015-12-12 DOI: 10.12921/CMST.2015.21.04.006
B. S. Gildeh, M. T. Ashkavaey
The goal of this work is to detect any potentially harmful change in a process. The reliability tests are assumed to generate type-I right-censored data following a log-logistic distribution with scale parameter (η) and shape parameter (β). For this purpose, we have constructed a likelihood ratio based simultaneous cumulative sum (CUSUM) control chart that targets changes in both the failure mechanism and the characteristic life (the simultaneous CUSUM chart for detecting shifts in the shape and the scale parameters). This control chart displays best performance for combinations with larger positive or negative shifts in the shape parameter, signaling on average in 5 samples in an out-of-control situation, while targeting an in-control average run length of 370. The simultaneous CUSUM chart’s performance is highly dependent on the values of β, and on the interaction between them and the censoring rates and shift sizes.
这项工作的目标是检测流程中任何潜在的有害更改。假设可靠性检验产生的i型右截尾数据遵循具有尺度参数(η)和形状参数(β)的对数-logistic分布。为此,我们构建了一个基于似然比的同时累积和(CUSUM)控制图,目标是失效机制和特征寿命的变化(用于检测形状和尺度参数变化的同时CUSUM图)。该控制图显示了形状参数具有较大正或负变化的组合的最佳性能,在失控情况下平均有5个样本发出信号,同时目标是控制下的平均运行长度为370。同时CUSUM图的性能高度依赖于β的值,以及它们之间的相互作用,以及审查率和移位大小。
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引用次数: 1
Some Remarks on Glaisher-Ramanujan Type Integrals 关于Glaisher-Ramanujan型积分的若干注释
Pub Date : 2015-05-06 DOI: 10.12921/cmst.2016.22.02.005
A. Patkowski
Some integrals of the Glaisher-Ramanujan type are established in a more general form than in previous studies. As an application we prove some Ramanujan-type series identities, as well as a new formula for the Dirichlet beta function at the value $s=3.$
一些Glaisher-Ramanujan型积分的建立形式比以往的研究更为一般。作为一个应用,我们证明了一些ramanujan型级数恒等式,以及一个新的Dirichlet函数在$s=3处的公式
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引用次数: 2
An Attempt to Evaluate Accuracy of Diameter of Shallow Blind Holes Drilled in Solid Wood 实木浅盲孔直径精度评价的尝试
Pub Date : 2015-01-01 DOI: 10.12921/CMST.2015.21.01.004
B. Porankiewicz
Abstract: The paper examines accuracy of low depth, blind holes drilled in a solid wood. Evaluated were statistical dependencies of the exponential form with several double interactions, between shift of average hole diameter series dN and dispersion of holes diameter DH and parameters of Machine-Tool-Working element (M-T-W) set by drilling solid wood. Significant, nonlinear dependencies of the shift of average hole diameter series dN and dispersion of holes diameter DH from height of centering spike hCS , drill lateral stiffness EL, drill bit diameter DD , radial run out of main cutting edge RR were found.
摘要:本文对实木低深度盲孔的精度进行了检验。评估了平均孔径序列dN的位移和孔径DH的离散度与实木钻孔设定的机床-工作单元(M-T-W)参数之间具有多重交互作用的指数形式的统计依赖关系。显著的是,平均孔径序列dN的位移和孔径DH的离散与对中钉高度hCS、钻头横向刚度EL、钻头直径DD、主切削刃径向跑偏RR之间存在非线性关系。
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引用次数: 0
Assembler Encoding with Evolvable Operations 具有演化运算的汇编程序编码
Pub Date : 2015-01-01 DOI: 10.12921/CMST.2015.21.03.004
T. Praczyk
Assembler Encoding is a neuro-evolutionary method which represents a neural network in the form of a linear program. The program consists of operations and data and its goal is to produce a matrix including all the information necessary to construct a network. In order for the programs to produce effective networks, evolutionary techniques are used. A genetic algorithm determines an arrangement of the operations and data in the program and parameters of the operations. Implementations of the operations do not evolve, they are defined in advance by a designer. Since operations with predefined implementations could narrow down applicability of Assembler Encoding to a restricted class of problems, the method has been modified by applying evolvable operations. To verify effectiveness of the new method, experiments on the predator-prey problem were carried out. In the experiments, the task of neural networks was to control a team of underwater-vehicles-predators whose common goal was to capture an underwater-vehicle-prey behaving by a simple deterministic strategy. The paper describes the modified method and reports the experiments.
汇编编码是一种神经进化方法,它将神经网络以线性程序的形式表示出来。该程序由操作和数据组成,其目标是生成包含构建网络所需的所有信息的矩阵。为了使程序产生有效的网络,使用了进化技术。遗传算法确定程序中操作和数据的排列以及操作的参数。操作的实现不会发展,它们是由设计人员预先定义的。由于使用预定义实现的操作可以将汇编器编码的适用性缩小到有限的一类问题,因此通过应用可进化的操作对该方法进行了修改。为了验证新方法的有效性,对捕食者-猎物问题进行了实验。在实验中,神经网络的任务是控制一组水下载具捕食者,它们的共同目标是捕获水下载具猎物,它们的行为遵循一种简单的确定性策略。本文介绍了改进的方法,并报道了实验结果。
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引用次数: 3
Prediction the Normal Boiling Points of Primary, Secondary and Tertiary Liquid Amines from their Molecular Structure Descriptors 用分子结构描述符预测伯胺、仲胺和叔胺的正常沸点
Pub Date : 2015-01-01 DOI: 10.12921/CMST.2015.21.04.004
S. Saaidpour, Asrin Bahmani, A. Rostami
In this article, at first, a quantitative structure–property relationship (QSPR) model for estimation of the normal boiling point of liquid amines is developed. QSPR study based multiple linear regression was applied to predict the boiling points of primary, secondary and tertiary amines. The geometry of all amines was optimized by the semi-empirical method AM1 and used to calculate different types of molecular descriptors. The molecular descriptors of structures were calculated using Molecular Modeling Pro plus software. Stepwise regression was used for selection of relevance descriptors. The linear models developed with Molegro Data Modeller (MDM) allow accurate estimate of the boiling points of amines using molar mass (MM), Hansen dispersion forces (DF), molar refractivity (MR) and hydrogen bonding (HB) (1◦ and 2◦ amines) descriptors. The information encoded in the descriptors allows an interpretation of the boiling point studied based on the intermolecular interactions. Multiple linear regression (MLR) was used to develop three linear models for 1◦ , 2◦ and 3◦ amines containing four and three variables with a high precision root mean squares error, 15.92 K, 9.89 K and 15.76 K and a good correlation with the squared correlation coefficient 0.96, 0.98 and 0.96, respectively. The predictive power and robustness of the QSPR models were characterized by the statistical validation and applicability domain (AD).
本文首先建立了用于估算液态胺正常沸点的定量构效关系(QSPR)模型。采用基于QSPR研究的多元线性回归预测了伯胺、仲胺和叔胺的沸点。采用半经验方法AM1对所有胺的几何形状进行优化,并用于计算不同类型的分子描述符。使用molecular Modeling Pro plus软件计算结构的分子描述符。采用逐步回归方法选择相关描述符。使用Molegro Data modeler (MDM)开发的线性模型允许使用摩尔质量(MM), Hansen色散力(DF),摩尔折射率(MR)和氢键(HB)(1◦和2◦胺)描述符准确估计胺的沸点。在描述符中编码的信息允许根据分子间相互作用对沸点进行解释。采用多元线性回归(MLR)建立了1◦、2◦和3◦胺的4变量和3变量线性模型,其均方根误差分别为15.92 K、9.89 K和15.76 K,具有较高的精度,相关系数分别为0.96、0.98和0.96。通过统计验证和适用域(AD)对QSPR模型的预测能力和稳健性进行了表征。
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引用次数: 5
Using Genetic Algorithms for Optimizing Algorithmic Control System of Biomimetic Underwater Vehicle 基于遗传算法的仿生水下机器人算法控制系统优化
Pub Date : 2015-01-01 DOI: 10.12921/CMST.2015.21.04.009
T. Praczyk
Autonomous underwater vehicles are vehicles that are entirely or partly independent of human decisions. In order to obtain operational independence, the vehicles have to be equipped with a specialized control system. The main task of the system is to move the vehicle along a path with collision avoidance. Regardless of the logic embedded in the system, i.e. whether it works as a neural network, fuzzy, expert, or algorithmic system or even as a hybrid of all the mentioned solutions, it is always parameterized and values of the system parameters affect its effectiveness. The paper reports the experiments whose goal was to optimize an algorithmic control system of a biomimetic autonomous underwater vehicle. To this end, three different genetic algorithms were used, i.e. a canonical genetic algorithm, a steady state genetic algorithm and a eugenic algorithm.
自主水下航行器是完全或部分独立于人类决策的航行器。为了获得操作独立性,车辆必须配备专门的控制系统。该系统的主要任务是使车辆沿避碰路径行驶。无论系统中嵌入的逻辑是什么,即它是作为神经网络、模糊系统、专家系统还是算法系统,甚至是上述所有解决方案的混合体,它总是被参数化的,系统参数的值会影响其有效性。本文报道了以优化仿生自主水下航行器算法控制系统为目标的实验。为此,采用了三种不同的遗传算法,即规范遗传算法、稳态遗传算法和优生算法。
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引用次数: 9
期刊
computational methods in science and technology
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