computational methods in science and technology最新文献_第9页

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

computational methods in science and technology Pub Date : 2016-01-01 DOI: 10.12921/CMST.2016.22.02.003

M. Antkowiak, Ł. Kucharski, R. Matysiak, G. Kamieniarz

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

computational methods in science and technology Pub Date : 2016-01-01 DOI: 10.12921/CMST.2016.0000022

S. Saaidpour, F. Ghaderi

{"title":"Quantitative Modeling of Physical Properties of Crude Oil Hydrocarbons Using Volsurf+ Molecular Descriptors","authors":"S. Saaidpour, F. Ghaderi","doi":"10.12921/CMST.2016.0000022","DOIUrl":"https://doi.org/10.12921/CMST.2016.0000022","url":null,"abstract":"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.","PeriodicalId":10561,"journal":{"name":"computational methods in science and technology","volume":"6 1","pages":"133-141"},"PeriodicalIF":0.0,"publicationDate":"2016-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89513708","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

BEM Utility for Simulation of Linear Thermal Bridges 线性热桥仿真BEM实用程序

computational methods in science and technology Pub Date : 2016-01-01 DOI: 10.12921/CMST.2016.22.01.003

A. Werner-Juszczuk, P. Rynkowski

{"title":"BEM Utility for Simulation of Linear Thermal Bridges","authors":"A. Werner-Juszczuk, P. Rynkowski","doi":"10.12921/CMST.2016.22.01.003","DOIUrl":"https://doi.org/10.12921/CMST.2016.22.01.003","url":null,"abstract":"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.","PeriodicalId":10561,"journal":{"name":"computational methods in science and technology","volume":"54 86 1","pages":"31-40"},"PeriodicalIF":0.0,"publicationDate":"2016-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88088569","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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

computational methods in science and technology Pub Date : 2016-01-01 DOI: 10.12921/CMST.2016.22.02.002

L. Rondoni, G. Dematteis

{"title":"Physical Ergodicity and Exact Response Relations for Low-dimensional Maps","authors":"L. Rondoni, G. Dematteis","doi":"10.12921/CMST.2016.22.02.002","DOIUrl":"https://doi.org/10.12921/CMST.2016.22.02.002","url":null,"abstract":"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.","PeriodicalId":10561,"journal":{"name":"computational methods in science and technology","volume":"5 1","pages":"71-85"},"PeriodicalIF":0.0,"publicationDate":"2016-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84334073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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

computational methods in science and technology Pub Date : 2015-12-12 DOI: 10.12921/CMST.2015.21.04.006

B. S. Gildeh, M. T. Ashkavaey

引用次数: 1

Some Remarks on Glaisher-Ramanujan Type Integrals 关于Glaisher-Ramanujan型积分的若干注释

computational methods in science and technology Pub Date : 2015-05-06 DOI: 10.12921/cmst.2016.22.02.005

A. Patkowski

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

computational methods in science and technology Pub Date : 2015-01-01 DOI: 10.12921/CMST.2015.21.01.004

B. Porankiewicz

引用次数: 0

Assembler Encoding with Evolvable Operations 具有演化运算的汇编程序编码

computational methods in science and technology Pub Date : 2015-01-01 DOI: 10.12921/CMST.2015.21.03.004

T. Praczyk

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

computational methods in science and technology Pub Date : 2015-01-01 DOI: 10.12921/CMST.2015.21.04.004

S. Saaidpour, Asrin Bahmani, A. Rostami

{"title":"Prediction the Normal Boiling Points of Primary, Secondary and Tertiary Liquid Amines from their Molecular Structure Descriptors","authors":"S. Saaidpour, Asrin Bahmani, A. Rostami","doi":"10.12921/CMST.2015.21.04.004","DOIUrl":"https://doi.org/10.12921/CMST.2015.21.04.004","url":null,"abstract":"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).","PeriodicalId":10561,"journal":{"name":"computational methods in science and technology","volume":"60 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2015-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88886546","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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

computational methods in science and technology Pub Date : 2015-01-01 DOI: 10.12921/CMST.2015.21.04.009

T. Praczyk

引用次数: 9