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Monte-Carlo Simulations of Two-Dimensional Polymer Solutions with Explicit Solvent Treatment 显式溶剂处理下二维聚合物溶液的蒙特卡罗模拟
computational methods in science and technology Pub Date : 2017-01-01 DOI: 10.12921/CMST.2017.0000050
P. Polanowski, J. K. Jeszka, A. Sikorski
{"title":"Monte-Carlo Simulations of Two-Dimensional Polymer Solutions with Explicit Solvent Treatment","authors":"P. Polanowski, J. K. Jeszka, A. Sikorski","doi":"10.12921/CMST.2017.0000050","DOIUrl":"https://doi.org/10.12921/CMST.2017.0000050","url":null,"abstract":"","PeriodicalId":10561,"journal":{"name":"computational methods in science and technology","volume":"22 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2017-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81879279","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: 0
The Anomalous Thermal Conductivity of Quasi-one-dimensional Hard Disks 准一维硬盘的异常导热性
computational methods in science and technology Pub Date : 2017-01-01 DOI: 10.12921/CMST.2016.00000065
Gary P. Morriss
{"title":"The Anomalous Thermal Conductivity of Quasi-one-dimensional Hard Disks","authors":"Gary P. Morriss","doi":"10.12921/CMST.2016.00000065","DOIUrl":"https://doi.org/10.12921/CMST.2016.00000065","url":null,"abstract":"We confirm that the conduction of heat in a system of quasi-one-dimension hard disks, with mechanically connected heat reservoirs of different temperatures, is anomalous. We consider systems of different sizes at the same density with the same externally applied temperature gradient and observe that the anomalous behaviour changes with system size. For systems with less than 1000 disks we find that the heat flux vector varies with the square root of the number of disks whereas for systems with more than 1000 disks the heat flux vector varies with the 2/3 power of the number of disks.","PeriodicalId":10561,"journal":{"name":"computational methods in science and technology","volume":"50 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2017-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76017969","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: 0
A Nosé-Hoover Thermostat Adapted to a Slab Geometry 一种适用于平板几何形状的诺萨梅-胡佛恒温器
computational methods in science and technology Pub Date : 2017-01-01 DOI: 10.12921/CMST.2016.0000060
S. Maćkowiak, S. Pieprzyk, A. Brańka, D. Heyes
{"title":"A Nosé-Hoover Thermostat Adapted to a Slab Geometry","authors":"S. Maćkowiak, S. Pieprzyk, A. Brańka, D. Heyes","doi":"10.12921/CMST.2016.0000060","DOIUrl":"https://doi.org/10.12921/CMST.2016.0000060","url":null,"abstract":"A Nosé-Hoover (NH) type thermostat is considered for Molecular Dynamics (MD) simulations of confined systems. This is based on a generalised velocity of the same generic form as the NH thermostat of Allen and Schmid, [Mol. Sim. 33, 21 (2007)]. An unthermostatted confined region is sandwiched between two walls which are thermostatted. No external shearing is imposed. Non-equilibrium Molecular Dynamics (NEMD) simulations were carried out of the time evolution of the wall and confined region temperature after a jump in temperature of the walls. Relaxation of the confined region temperature to the target value was found to be typically slower than that of the wall. An analysis of the system parameter dependence of the lag time, τ , and departures from what would be expected from Fourier’s law suggest that a boundary transmission heat flux bottleneck is a significant factor in the time delay. This delayed thermal equilibration would therefore become an important factor when a time-dependent (e.g., oscillatory) temperature or shearing of the walls is implemented using NEMD. Adjustments between the response time of the wall thermostat should be made compatible with that of the rest of the system, to minimise its effects on the observed behaviour.","PeriodicalId":10561,"journal":{"name":"computational methods in science and technology","volume":"84 1","pages":"211-218"},"PeriodicalIF":0.0,"publicationDate":"2017-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83869319","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
Electrokinetics of Dielectric Non-Newtonian Bio Fluids with Heat Transfer Through a Flexible Channel : Numerical Study 介质非牛顿生物流体通过柔性通道传热的动力学:数值研究
computational methods in science and technology Pub Date : 2017-01-01 DOI: 10.12921/CMST.2017.0000020
K. Mekheimer, W. Hasona, A. El-shekhipy, A. Z. Zaher
{"title":"Electrokinetics of Dielectric Non-Newtonian Bio Fluids with Heat Transfer Through a Flexible Channel : Numerical Study","authors":"K. Mekheimer, W. Hasona, A. El-shekhipy, A. Z. Zaher","doi":"10.12921/CMST.2017.0000020","DOIUrl":"https://doi.org/10.12921/CMST.2017.0000020","url":null,"abstract":"","PeriodicalId":10561,"journal":{"name":"computational methods in science and technology","volume":"84 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2017-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74929499","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: 9
A Chemical System that Recognizes the Shape of a Sphere 一种能识别球体形状的化学系统
computational methods in science and technology Pub Date : 2016-12-31 DOI: 10.12921/CMST.2016.0000057
K. Giżyński, J. Górecki
{"title":"A Chemical System that Recognizes the Shape of a Sphere","authors":"K. Giżyński, J. Górecki","doi":"10.12921/CMST.2016.0000057","DOIUrl":"https://doi.org/10.12921/CMST.2016.0000057","url":null,"abstract":"Unconventional computing devices operating on nonlinear chemical media offer an interesting alternative to standard, semiconductor-based computers. In this work we consider database classifiers formed of interacting droplets in which a photosensitive variant of Belousov-Zhabotinsky (BZ) reaction proceeds. We introduce an evolutionary algorithm that searches for optimal construction of a droplets-based classifier for a given problem. The algorithm is based on maximizing the mutual information between the database and the observed evolution of medium. As an example application of chemical database classifiers we apply the idea to the dataset of points belonging to a unit cube. The dataset contains two output classes: 1 for points belonging to a sphere with radius 0.5 located in the cube center, and 0 for points outside of the sphere. The reliability of optimized chemical classifiers of such database for different numbers of droplets involved in data processing is presented.","PeriodicalId":10561,"journal":{"name":"computational methods in science and technology","volume":"22 1","pages":"167-177"},"PeriodicalIF":0.0,"publicationDate":"2016-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83727508","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: 7
Simulation of Ionic Copolymers by Molecular Dynamics 离子共聚物的分子动力学模拟
computational methods in science and technology Pub Date : 2016-12-31 DOI: 10.12921/CMST.2016.0000055
M. Dzięcielski, P. Knychala, M. Banaszak
{"title":"Simulation of Ionic Copolymers by Molecular Dynamics","authors":"M. Dzięcielski, P. Knychala, M. Banaszak","doi":"10.12921/CMST.2016.0000055","DOIUrl":"https://doi.org/10.12921/CMST.2016.0000055","url":null,"abstract":"Using GROMACS (a molecular dynamics package) we simulate ionic copolymers and compare the numerical results with those obtained by the lattice Monte Carlo simulations. While the results are qualitatively similar for both methods, the simulation times are significantly longer for the molecular dynamics simulations than those for the corresponding Monte Carlo runs.","PeriodicalId":10561,"journal":{"name":"computational methods in science and technology","volume":"10 1","pages":"187-196"},"PeriodicalIF":0.0,"publicationDate":"2016-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74839209","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: 0
Entangled State Creation by a Nonlinear Coupler Pumped in Two Modes 双模泵浦非线性耦合器产生的纠缠态
computational methods in science and technology Pub Date : 2016-12-31 DOI: 10.12921/CMST.2016.0000062
V. L. Duc, V. C. Long
{"title":"Entangled State Creation by a Nonlinear Coupler Pumped in Two Modes","authors":"V. L. Duc, V. C. Long","doi":"10.12921/CMST.2016.0000062","DOIUrl":"https://doi.org/10.12921/CMST.2016.0000062","url":null,"abstract":"In this paper we consider a system with two nonlinear oscillators which are coupled via a nonlinear interaction. In order to excite the system, we use two external coherent fields. Two oscillators have different frequencies. It follows from numerical simulation that evolution of the system is similar to that of a combination of n-photon states. Therefore, the considered system behaves as so-called nonlinear quantum scissor. Nevertheless, evolution of the system generates Bell-like states in several times with very high probability. Because of the nonlinear properties of oscillators and their interaction, the system creates a truncation of optical states, which leads to obtain two-qubit states. It will also be shown that these states appear several times in the qutrit-qutrit system.","PeriodicalId":10561,"journal":{"name":"computational methods in science and technology","volume":"21 1","pages":"245-252"},"PeriodicalIF":0.0,"publicationDate":"2016-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74023277","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: 3
The Comparison of Monte Carlo Algorithms Applied for Off-Lattice Models of Polymer Chains 蒙特卡罗算法在聚合物链离晶格模型中的应用比较
computational methods in science and technology Pub Date : 2016-12-31 DOI: 10.12921/CMST.2016.0000052
Aleksander Kuriata, D. Gront, A. Sikorski
{"title":"The Comparison of Monte Carlo Algorithms Applied for Off-Lattice Models of Polymer Chains","authors":"Aleksander Kuriata, D. Gront, A. Sikorski","doi":"10.12921/CMST.2016.0000052","DOIUrl":"https://doi.org/10.12921/CMST.2016.0000052","url":null,"abstract":"We designed two simplified models of macromolecular systems. Model chains were built of united atoms (statistical segments): the first one was a bead-spring model while in the second one beads were connected by bonds of constant length. The only potential introduced was the excluded volume and thus the system was athermal. Monte Carlo simulations of these models were carried out using Metropolis-like algorithms appropriate for each model: the one-bead displacement and the backrub algorithm. The scaling analysis of the chain’s static and dynamic properties was carried out. The universal behavior of the chain’s properties under consideration was found and discussed. The efficiency of both algorithms was compared and discussed.","PeriodicalId":10561,"journal":{"name":"computational methods in science and technology","volume":"64 1","pages":"179-185"},"PeriodicalIF":0.0,"publicationDate":"2016-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85778636","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: 0
Solving the Generalized Poisson Equation in Proper and Directed Interval Arithmetic 广义泊松方程的有向区间算法求解
computational methods in science and technology Pub Date : 2016-12-31 DOI: 10.12921/CMST.2016.0000048
Tomasz Hoffmann, A. Marciniak
{"title":"Solving the Generalized Poisson Equation in Proper and Directed Interval Arithmetic","authors":"Tomasz Hoffmann, A. Marciniak","doi":"10.12921/CMST.2016.0000048","DOIUrl":"https://doi.org/10.12921/CMST.2016.0000048","url":null,"abstract":"In the paper some interval methods for solving the generalized Poisson equation (GPE) are presented. The main aim of this work is focused on providing such algorithms for solving this type of equation that are able to store information about potentially made numerical errors inside the results. In order to cope with these assumptions the floating-point interval arithmetic is used. We proposed to use interval versions of the central-difference method for two types of interval arithmetic: proper and directed. In the experimental part of this paper both arithmetics for three examples of GPE are compared.","PeriodicalId":10561,"journal":{"name":"computational methods in science and technology","volume":"11 1","pages":"225-232"},"PeriodicalIF":0.0,"publicationDate":"2016-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74279444","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
Investigation on Magneto-thermoelastic Disturbances Induced by Thermal Shock in an Elastic Half Space Having Finite Conductivity under Dual Phase-lag Heat Conduction 双相滞后热传导条件下有限导电性弹性半空间中热冲击引起的磁热弹性扰动研究
computational methods in science and technology Pub Date : 2016-12-31 DOI: 10.12921/CMST.2016.0000019
R. Tiwari, Ajay Kumar, Santwana Mukhopadhyay
{"title":"Investigation on Magneto-thermoelastic Disturbances Induced by Thermal Shock in an Elastic Half Space Having Finite Conductivity under Dual Phase-lag Heat Conduction","authors":"R. Tiwari, Ajay Kumar, Santwana Mukhopadhyay","doi":"10.12921/CMST.2016.0000019","DOIUrl":"https://doi.org/10.12921/CMST.2016.0000019","url":null,"abstract":"The present work seeks to investigate the propagation of magneto-thermoelastic disturbances produced by a thermal shock in a finitely conducting elastic half-space in contact with vacuum. Normal load has been applied on the boundary of the existing media that is supposed to be permeated by a primary uniform magnetic field. We employ both the parabolic type (dual phase-lag magneto-thermoelasticity of type I (MTDPL-I)) and hyperbolic type (dual phase-lag magneto-thermoelasticity of type II (MTDPL-II)) dual phase-lag heat conduction models to account for the interactions among the magnetic, elastic and thermal fields. The integral transform technique is applied to solve the present problem and the analytical results of both cases have been obtained separately. A detailed analysis of results has been made in order to understand the nature of waves propagating inside the medium and the effects of the phase-lag parameters. The effect of the presence of magnetic field has been highlighted. Numerical results have also been obtained to analyze the effect of magnetic field on the behavior of the solution more clearly and a detailed analysis of the results predicted by two models has been presented. It has been noted that in some cases there are significant differences in the solution obtained in the contexts of MTDPL-I and MTDPL-II theory of magneto-thermoelasticity.","PeriodicalId":10561,"journal":{"name":"computational methods in science and technology","volume":"33 1","pages":"201-215"},"PeriodicalIF":0.0,"publicationDate":"2016-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73697507","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
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