首页 > 最新文献

arXiv: Computational Physics最新文献

英文 中文
Surface Impedance Determination via Numerical Resolution of the Inverse Helmholtz Problem 利用反亥姆霍兹问题的数值解析确定表面阻抗
Pub Date : 2017-06-05 DOI: 10.2514/6.2017-3695
D. Patel, Prateek Gupta, C. Scalo
Assigning boundary conditions, such as acoustic impedance, to the frequency domain thermoviscous wave equations (TWE), derived from the linearized Navier-Stokes equations (LNSE) poses a Helmholtz problem, solution to which yields a discrete set of complex eigenfunctions and eigenvalue pairs. The proposed method -- the inverse Helmholtz solver (iHS) -- reverses such procedure by returning the value of acoustic impedance at one or more unknown impedance boundaries (IBs) of a given domain, via spatial integration of the TWE for a given real-valued frequency with assigned conditions on other boundaries. The iHS procedure is applied to a second-order spatial discretization of the TWEs on an unstructured staggered grid arrangement. Only the momentum equation is extended to the center of each IB face where pressure and velocity components are co-located and treated as unknowns. The iHS is finally closed via assignment of the surface gradient of pressure phase over the IBs, corresponding to assigning the shape of the acoustic waveform at the IB. The iHS procedure can be carried out independently for different frequencies, making it embarrassingly parallel, and able to return the complete broadband complex impedance distribution at the IBs in any desired frequency range to arbitrary numerical precision. The iHS approach is first validated against Rott's theory for viscous rectangular and circular ducts. The impedance of a toy porous cavity with a complex geometry is then reconstructed and validated with companion fully compressible unstructured Navier-Stokes simulations resolving the cavity geometry. Verification against one-dimensional impedance test tube calculations based on time-domain impedance boundary conditions (TDIBC) is also carried out. Finally, results from a preliminary analysis of a thermoacoustically unstable cavity are presented.
将边界条件(如声阻抗)赋给由线性化Navier-Stokes方程(LNSE)导出的频域热粘性波方程(TWE),会产生一个亥姆霍兹问题,其解会产生一组离散的复特征函数和特征值对。所提出的方法——逆亥姆霍兹求解器(iHS)——通过对给定实值频率的TWE与其他边界上的指定条件进行空间积分,在给定域的一个或多个未知阻抗边界(IBs)返回声阻抗值,从而逆转了这一过程。将his方法应用于非结构化交错网格布置上的TWEs的二阶空间离散化。只有动量方程被扩展到每个IB面中心,其中压力和速度分量共存,并被视为未知数。iHS最终通过分配IB上压力相位的表面梯度来关闭,对应于分配IB上声波波形的形状。iHS过程可以在不同频率下独立进行,使其非常平行,并且能够在任何期望的频率范围内将IB上的完整宽带复杂阻抗分布返回到任意数值精度。iHS方法首先针对Rott的粘性矩形和圆形管道理论进行了验证。然后重建具有复杂几何形状的玩具多孔腔的阻抗,并通过求解腔几何形状的完全可压缩非结构化Navier-Stokes模拟进行验证。基于时域阻抗边界条件(TDIBC)的一维阻抗试管计算也进行了验证。最后,给出了热声不稳定腔体的初步分析结果。
{"title":"Surface Impedance Determination via Numerical Resolution of the Inverse Helmholtz Problem","authors":"D. Patel, Prateek Gupta, C. Scalo","doi":"10.2514/6.2017-3695","DOIUrl":"https://doi.org/10.2514/6.2017-3695","url":null,"abstract":"Assigning boundary conditions, such as acoustic impedance, to the frequency domain thermoviscous wave equations (TWE), derived from the linearized Navier-Stokes equations (LNSE) poses a Helmholtz problem, solution to which yields a discrete set of complex eigenfunctions and eigenvalue pairs. The proposed method -- the inverse Helmholtz solver (iHS) -- reverses such procedure by returning the value of acoustic impedance at one or more unknown impedance boundaries (IBs) of a given domain, via spatial integration of the TWE for a given real-valued frequency with assigned conditions on other boundaries. The iHS procedure is applied to a second-order spatial discretization of the TWEs on an unstructured staggered grid arrangement. Only the momentum equation is extended to the center of each IB face where pressure and velocity components are co-located and treated as unknowns. The iHS is finally closed via assignment of the surface gradient of pressure phase over the IBs, corresponding to assigning the shape of the acoustic waveform at the IB. The iHS procedure can be carried out independently for different frequencies, making it embarrassingly parallel, and able to return the complete broadband complex impedance distribution at the IBs in any desired frequency range to arbitrary numerical precision. The iHS approach is first validated against Rott's theory for viscous rectangular and circular ducts. The impedance of a toy porous cavity with a complex geometry is then reconstructed and validated with companion fully compressible unstructured Navier-Stokes simulations resolving the cavity geometry. Verification against one-dimensional impedance test tube calculations based on time-domain impedance boundary conditions (TDIBC) is also carried out. Finally, results from a preliminary analysis of a thermoacoustically unstable cavity are presented.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89974664","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: 6
Effects of the Functional Group on the Lithium Ions Across the Port of Carbon Nanotube 官能团对碳纳米管端部锂离子的影响
Pub Date : 2017-05-18 DOI: 10.1166/jctn.2016.5337
Xie Hui, L. Geng, Yang Cheng-bing, L. Chong, L. Chao
The mean axial velocity of lithium irons across the entrance of carbon nanotube VLi is an important factor for the charge-discharge performances of rechargeable Lithium battery. The molecular dynamics simulation method is adopted to evaluate the factors and their effects on VLi which include the diameter of carbon nanotube, functional group type on the port and the number of a given type of functional group. The statistical analysis of the calculation results shows that: In the selected carbon nanotubes of four different diameters, VLi will gradually rise with the increase of CNT diameter due to lithium irons migration resistance decreasing; as the port of CNT is successively modified to hydrogen (-H), hydroxyl (-OH), amino (-NH2) and carboxyl (-COOH), the corresponding migration resistance of lithium ions is enhanced resulting in the dropping of VLi; in comparison to the effect strength of four types of functional groups on VLi, -COOH shows strongest, -NH2 and -OH perform relatively weaker, and the effect difference between -NH2 and -OH is very small, -H displays weakest; When the number of a given non-hydrogen functional group on the port sequentially increases, it also shows a trend that lithium ion migration resistance gradually increases which makes VLi decreases in turn. The more influential the functional group, the greater the impact of functional group number changes on VLi. The results of this paper have some significance on the precise production of lithium-ion battery electrode materials, enhancing the overall battery cycle efficiency and charging speed.
锂铁穿过碳纳米管VLi入口的平均轴向速度是影响可充电锂电池充放电性能的重要因素。采用分子动力学模拟方法对碳纳米管直径、端口上官能团类型和给定类型官能团数量等因素及其对VLi的影响进行了评价。对计算结果的统计分析表明:在所选的4种不同直径的碳纳米管中,由于锂铁迁移阻力减小,VLi会随着碳纳米管直径的增加而逐渐升高;由于碳纳米管的端口依次被修饰为氢(-H)、羟基(-OH)、氨基(-NH2)和羧基(-COOH),相应的锂离子的迁移阻力增强,导致VLi下降;对比四种官能团对VLi的作用强度,-COOH作用最强,-NH2和-OH作用相对较弱,-NH2和-OH作用差异很小,-H作用最弱;当端口上给定的非氢官能团数依次增加时,也呈现出锂离子迁移阻力逐渐增大的趋势,使得VLi依次减小。官能团影响越大,官能团数变化对VLi的影响越大。本文的研究结果对锂离子电池电极材料的精确生产,提高电池整体循环效率和充电速度具有一定的意义。
{"title":"Effects of the Functional Group on the Lithium Ions Across the Port of Carbon Nanotube","authors":"Xie Hui, L. Geng, Yang Cheng-bing, L. Chong, L. Chao","doi":"10.1166/jctn.2016.5337","DOIUrl":"https://doi.org/10.1166/jctn.2016.5337","url":null,"abstract":"The mean axial velocity of lithium irons across the entrance of carbon nanotube VLi is an important factor for the charge-discharge performances of rechargeable Lithium battery. The molecular dynamics simulation method is adopted to evaluate the factors and their effects on VLi which include the diameter of carbon nanotube, functional group type on the port and the number of a given type of functional group. The statistical analysis of the calculation results shows that: In the selected carbon nanotubes of four different diameters, VLi will gradually rise with the increase of CNT diameter due to lithium irons migration resistance decreasing; as the port of CNT is successively modified to hydrogen (-H), hydroxyl (-OH), amino (-NH2) and carboxyl (-COOH), the corresponding migration resistance of lithium ions is enhanced resulting in the dropping of VLi; in comparison to the effect strength of four types of functional groups on VLi, -COOH shows strongest, -NH2 and -OH perform relatively weaker, and the effect difference between -NH2 and -OH is very small, -H displays weakest; When the number of a given non-hydrogen functional group on the port sequentially increases, it also shows a trend that lithium ion migration resistance gradually increases which makes VLi decreases in turn. The more influential the functional group, the greater the impact of functional group number changes on VLi. The results of this paper have some significance on the precise production of lithium-ion battery electrode materials, enhancing the overall battery cycle efficiency and charging speed.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76087138","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: 6
$bar{textrm{H}}^{+}$ Sympathetic Cooling Simulations with a Variable Time Step $bar{textrm{H}}^{+}$变时间步长的交感冷却模拟
Pub Date : 2017-05-09 DOI: 10.7566/JPSCP.18.011014
N. Sillitoe, J. Karr, J. Heinrich, T. Louvradoux, A. Douillet, L. Hilico
In this paper we present a new variable time step criterion for the velocity-Verlet algorithm allowing to correctly simulate the dynamics of charged particles exchanging energy via Coulomb collisions while minimising simulation time. We present physical arguments supporting the use of the criterion along with numerical results proving its validity. We numerically show that $bar{textrm{H}}^{+}$ ions with 18 meV initial energy can be captured and sympathetically cooled by a Coulomb crystal of $textrm{Be}^{+}$ and $textrm{HD}^{+}$ in less than 10 ms, an important result for the GBAR project.
在本文中,我们提出了一个新的变时间步长的速度- verlet算法准则,允许正确地模拟带电粒子通过库仑碰撞交换能量的动力学,同时最小化模拟时间。我们提出了支持使用该准则的物理论据以及证明其有效性的数值结果。我们的数值计算表明,$textrm{be}^{+}$和$textrm{HD}^{+}$的库仑晶体可以在不到10 ms的时间内捕获具有18 meV初始能量的$bar{textrm{H}}^{+}$离子,并将其同步冷却,这对GBAR项目是一个重要的结果。
{"title":"$bar{textrm{H}}^{+}$ Sympathetic Cooling Simulations with a Variable Time Step","authors":"N. Sillitoe, J. Karr, J. Heinrich, T. Louvradoux, A. Douillet, L. Hilico","doi":"10.7566/JPSCP.18.011014","DOIUrl":"https://doi.org/10.7566/JPSCP.18.011014","url":null,"abstract":"In this paper we present a new variable time step criterion for the velocity-Verlet algorithm allowing to correctly simulate the dynamics of charged particles exchanging energy via Coulomb collisions while minimising simulation time. We present physical arguments supporting the use of the criterion along with numerical results proving its validity. We numerically show that $bar{textrm{H}}^{+}$ ions with 18 meV initial energy can be captured and sympathetically cooled by a Coulomb crystal of $textrm{Be}^{+}$ and $textrm{HD}^{+}$ in less than 10 ms, an important result for the GBAR project.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76644149","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
Flat borophene films as anode materials for Mg, Na or Li-ion batteries with ultra high capacities: A first-principles study 作为超高容量镁、钠或锂离子电池负极材料的硼罗芬薄膜:第一性原理研究
Pub Date : 2017-05-06 DOI: 10.1016/j.apmt.2017.04.010
B. Mortazavi, O. Rahaman, S. Ahzi, T. Rabczuk
{"title":"Flat borophene films as anode materials for Mg, Na or Li-ion batteries with ultra high capacities: A first-principles study","authors":"B. Mortazavi, O. Rahaman, S. Ahzi, T. Rabczuk","doi":"10.1016/j.apmt.2017.04.010","DOIUrl":"https://doi.org/10.1016/j.apmt.2017.04.010","url":null,"abstract":"","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87357011","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: 118
Reconstructing Detailed Line Profiles of Lamellar Gratings from GISAXS Patterns with a Maxwell Solver 用Maxwell求解器重建GISAXS图的片层光栅详细线轮廓
Pub Date : 2017-04-26 DOI: 10.1107/S1600576717012742
V. Soltwisch, A. Herrero, Mika Pfluger, A. Haase, J. Probst, C. Laubis, M. Krumrey, F. Scholze
Laterally periodic nanostructures were investigated with grazing incidence small angle X-ray scattering (GISAXS) by using the diffraction patterns to reconstruct the surface shape. To model visible light scattering, rigorous calculations of the near and far field by numerically solving Maxwell's equations with a finite-element method are well established. The application of this technique to X-rays is still challenging, due to the discrepancy between incident wavelength and finite-element size. This drawback vanishes for GISAXS due to the small angles of incidence, the conical scattering geometry and the periodicity of the surface structures, which allows a rigorous computation of the diffraction efficiencies with sufficient numerical precision. To develop dimensional metrology tools based on GISAXS, lamellar gratings with line widths down to 55 nm were produced by state-of-the-art e-beam lithography and then etched into silicon. The high surface sensitivity of GISAXS in conjunction with a Maxwell solver allows a detailed reconstruction of the grating line shape also for thick, non-homogeneous substrates. The reconstructed geometrical line shape models are statistically validated by applying a Markov chain Monte Carlo (MCMC) sampling technique which reveals that GISAXS is able to reconstruct critical parameters like the widths of the lines with sub-nm uncertainty.
利用掠入射小角x射线散射(GISAXS)衍射图重建表面形状,研究了横向周期纳米结构。为了模拟可见光散射,建立了用有限元法数值求解麦克斯韦方程组的近场和远场严格计算方法。由于入射波长和有限单元尺寸之间的差异,将这种技术应用于x射线仍然具有挑战性。对于GISAXS来说,由于入射角小、散射几何形状圆锥形和表面结构的周期性,这一缺点消失了,这使得衍射效率的严格计算具有足够的数值精度。为了开发基于GISAXS的尺寸测量工具,利用最先进的电子束光刻技术生产了线宽低至55 nm的片层光栅,然后蚀刻到硅上。GISAXS的高表面灵敏度与麦克斯韦求解器相结合,可以对厚的非均匀基板进行光栅线形的详细重建。利用马尔可夫链蒙特卡罗(MCMC)采样技术对重建的几何线形模型进行了统计验证,结果表明GISAXS能够重建具有亚纳米不确定性的线形宽度等关键参数。
{"title":"Reconstructing Detailed Line Profiles of Lamellar Gratings from GISAXS Patterns with a Maxwell Solver","authors":"V. Soltwisch, A. Herrero, Mika Pfluger, A. Haase, J. Probst, C. Laubis, M. Krumrey, F. Scholze","doi":"10.1107/S1600576717012742","DOIUrl":"https://doi.org/10.1107/S1600576717012742","url":null,"abstract":"Laterally periodic nanostructures were investigated with grazing incidence small angle X-ray scattering (GISAXS) by using the diffraction patterns to reconstruct the surface shape. To model visible light scattering, rigorous calculations of the near and far field by numerically solving Maxwell's equations with a finite-element method are well established. The application of this technique to X-rays is still challenging, due to the discrepancy between incident wavelength and finite-element size. This drawback vanishes for GISAXS due to the small angles of incidence, the conical scattering geometry and the periodicity of the surface structures, which allows a rigorous computation of the diffraction efficiencies with sufficient numerical precision. To develop dimensional metrology tools based on GISAXS, lamellar gratings with line widths down to 55 nm were produced by state-of-the-art e-beam lithography and then etched into silicon. The high surface sensitivity of GISAXS in conjunction with a Maxwell solver allows a detailed reconstruction of the grating line shape also for thick, non-homogeneous substrates. The reconstructed geometrical line shape models are statistically validated by applying a Markov chain Monte Carlo (MCMC) sampling technique which reveals that GISAXS is able to reconstruct critical parameters like the widths of the lines with sub-nm uncertainty.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82580732","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: 26
Quantum-Accurate Molecular Dynamics Potential for Tungsten 钨的量子精确分子动力学势
Pub Date : 2017-02-22 DOI: 10.2172/1365473
M. Wood, A. Thompson
The purpose of this short contribution is to report on the development of a Spectral Neighbor Analysis Potential (SNAP) for tungsten. We have focused on the characterization of elastic and defect properties of the pure material in order to support molecular dynamics simulations of plasma-facing materials in fusion reactors. A parallel genetic algorithm approach was used to efficiently search for fitting parameters optimized against a large number of objective functions. In addition, we have shown that this many-body tungsten potential can be used in conjunction with a simple helium pair potential to produce accurate defect formation energies for the W-He binary system.
这篇简短的文章的目的是报道钨的光谱邻近分析电位(SNAP)的发展。为了支持聚变反应堆中面向等离子体材料的分子动力学模拟,我们重点研究了纯材料的弹性和缺陷特性的表征。采用并行遗传算法对大量目标函数优化后的拟合参数进行高效搜索。此外,我们已经证明,这个多体钨势可以与一个简单的氦对势结合使用,以产生精确的W-He双星系统的缺陷形成能。
{"title":"Quantum-Accurate Molecular Dynamics Potential for Tungsten","authors":"M. Wood, A. Thompson","doi":"10.2172/1365473","DOIUrl":"https://doi.org/10.2172/1365473","url":null,"abstract":"The purpose of this short contribution is to report on the development of a Spectral Neighbor Analysis Potential (SNAP) for tungsten. We have focused on the characterization of elastic and defect properties of the pure material in order to support molecular dynamics simulations of plasma-facing materials in fusion reactors. A parallel genetic algorithm approach was used to efficiently search for fitting parameters optimized against a large number of objective functions. In addition, we have shown that this many-body tungsten potential can be used in conjunction with a simple helium pair potential to produce accurate defect formation energies for the W-He binary system.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77386617","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: 18
The Planar Sandwich and Other 1D Planar Heat Flow Test Problems in ExactPack ExactPack中平面夹层及其他一维平面热流测试问题
Pub Date : 2017-01-25 DOI: 10.2172/1340981
R. Singleton
This report documents the implementation of several related 1D heat flow problems in the verification package ExactPack. In particular, the planar sandwich class defined by Dawes et al., as well as the classes PlanarSandwichHot, PlanarSandwichHalf, and other generalizations of the planar sandwich problem, are defined and documented here. A rather general treatment of 1D heat flow is presented, whose main results have been implemented in the class Rod1D. All planar sandwich classes are derived from the parent class Rod1D.
本报告记录了验证包ExactPack中几个相关1D热流问题的实现。特别是,Dawes等人定义的平面三明治类,以及类PlanarSandwichHot, PlanarSandwichHalf,以及平面三明治问题的其他概括,在这里定义和记录。提出了一维热流的一种相当一般的处理方法,其主要结果已在Rod1D类中实现。所有平面夹心类都派生自父类Rod1D。
{"title":"The Planar Sandwich and Other 1D Planar Heat Flow Test Problems in ExactPack","authors":"R. Singleton","doi":"10.2172/1340981","DOIUrl":"https://doi.org/10.2172/1340981","url":null,"abstract":"This report documents the implementation of several related 1D heat flow problems in the verification package ExactPack. In particular, the planar sandwich class defined by Dawes et al., as well as the classes PlanarSandwichHot, PlanarSandwichHalf, and other generalizations of the planar sandwich problem, are defined and documented here. A rather general treatment of 1D heat flow is presented, whose main results have been implemented in the class Rod1D. All planar sandwich classes are derived from the parent class Rod1D.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75623019","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
An Improved Adaptive Minimum Action Method for the Calculation of Transition Path in Non-gradient Systems 非梯度系统过渡路径计算的改进自适应最小作用法
Pub Date : 2017-01-15 DOI: 10.4208/CICP.OA-2016-0230
Y. Sun, X. Zhou
The minimum action method (MAM) is to calculate the most probable transition path in randomly perturbed stochastic dynamics, based on the idea of action minimization in the path space. The accuracy of the numerical path between different metastable states usually suffers from the "clustering problem" near fixed points. The adaptive minimum action method (aMAM) solves this problem by relocating image points equally along arc-length with the help of moving mesh strategy. However, when the time interval is large, the images on the path may still be locally trapped around the transition state in a tangle, due to the singularity of the relationship between arc-length and time at the transition state. Additionally, in most non-gradient dynamics, the tangent direction of the path is not continuous at the transition state so that a geometric corner forms, which brings extra challenges for the aMAM. In this note, we improve the aMAM by proposing a better monitor function that does not contain the numerical approximation of derivatives, and taking use of a generalized scheme of the Euler-Lagrange equation to solve the minimization problem, so that both the path-tangling problem and the non-smoothness in parametrizing the curve do not exist. To further improve the accuracy, we apply the Weighted Essentially non-oscillatory (WENO) method for the interpolation to achieve better performance. Numerical examples are presented to demonstrate the advantages of our new method.
最小作用法(MAM)是基于路径空间中作用最小的思想,计算随机扰动随机动力学中最可能的转移路径。不同亚稳态之间的数值路径精度通常受到不动点附近的“聚类问题”的影响。自适应最小作用法(aMAM)利用移动网格策略沿弧长等距重新定位图像点,解决了这一问题。然而,当时间间隔较大时,由于过渡状态下弧长与时间关系的奇异性,路径上的图像仍可能局部被困在过渡状态周围,形成缠结。此外,在大多数非梯度动力学中,在过渡状态下路径的切线方向是不连续的,从而形成几何角,这给aMAM带来了额外的挑战。在本文中,我们改进了aMAM,提出了一个更好的监测函数,不包含导数的数值逼近,并使用欧拉-拉格朗日方程的广义格式来解决最小化问题,从而不存在路径缠绕问题和参数化曲线的非光滑性。为了进一步提高插值精度,我们采用加权本质非振荡(WENO)方法进行插值,以获得更好的插值效果。数值算例说明了该方法的优越性。
{"title":"An Improved Adaptive Minimum Action Method for the Calculation of Transition Path in Non-gradient Systems","authors":"Y. Sun, X. Zhou","doi":"10.4208/CICP.OA-2016-0230","DOIUrl":"https://doi.org/10.4208/CICP.OA-2016-0230","url":null,"abstract":"The minimum action method (MAM) is to calculate the most probable transition path in randomly perturbed stochastic dynamics, based on the idea of action minimization in the path space. The accuracy of the numerical path between different metastable states usually suffers from the \"clustering problem\" near fixed points. The adaptive minimum action method (aMAM) solves this problem by relocating image points equally along arc-length with the help of moving mesh strategy. However, when the time interval is large, the images on the path may still be locally trapped around the transition state in a tangle, due to the singularity of the relationship between arc-length and time at the transition state. Additionally, in most non-gradient dynamics, the tangent direction of the path is not continuous at the transition state so that a geometric corner forms, which brings extra challenges for the aMAM. In this note, we improve the aMAM by proposing a better monitor function that does not contain the numerical approximation of derivatives, and taking use of a generalized scheme of the Euler-Lagrange equation to solve the minimization problem, so that both the path-tangling problem and the non-smoothness in parametrizing the curve do not exist. To further improve the accuracy, we apply the Weighted Essentially non-oscillatory (WENO) method for the interpolation to achieve better performance. Numerical examples are presented to demonstrate the advantages of our new method.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78817331","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
Numerical evidence of Sinai diffusion of random-mass Dirac particles 随机质量狄拉克粒子西奈扩散的数值证据
Pub Date : 2016-12-27 DOI: 10.4208/cicp.oa-2016-0239
S. Palpacelli, S. Succi
We present quantum Lattice Boltzmann simulations of the Dirac equation for quantum-relativistic particles with random mass. By choosing zero-average random mass fluctuation, the simulations show evidence of localization and ultra-slow Sinai diffusion, due to the interference of oppositely propagating branches of the quantum wavefunction which result from random sign changes of the mass around a zero-mean. The present results indicate that the quantum lattice Boltzmann scheme may offer a viable tool for the numerical simulation of quantum-relativistic transport phenomena in topological materials.
我们提出了具有随机质量的量子相对论粒子的狄拉克方程的量子晶格玻尔兹曼模拟。通过选择零平均随机质量波动,模拟显示了局域化和超慢西奈扩散的证据,这是由于量子波函数的反向传播分支的干扰造成的,这些分支是由质量在零平均附近的随机符号变化引起的。本研究结果表明,量子晶格玻尔兹曼格式可以为拓扑材料中量子相对论输运现象的数值模拟提供一个可行的工具。
{"title":"Numerical evidence of Sinai diffusion of random-mass Dirac particles","authors":"S. Palpacelli, S. Succi","doi":"10.4208/cicp.oa-2016-0239","DOIUrl":"https://doi.org/10.4208/cicp.oa-2016-0239","url":null,"abstract":"We present quantum Lattice Boltzmann simulations of the Dirac equation for quantum-relativistic particles with random mass. By choosing zero-average random mass fluctuation, the simulations show evidence of localization and ultra-slow Sinai diffusion, due to the interference of oppositely propagating branches of the quantum wavefunction which result from random sign changes of the mass around a zero-mean. The present results indicate that the quantum lattice Boltzmann scheme may offer a viable tool for the numerical simulation of quantum-relativistic transport phenomena in topological materials.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82600039","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
Field- and damping-like spin-transfer torque in magnetic multilayers 磁性多层膜中类场和类阻尼自旋传递转矩
Pub Date : 2016-12-01 DOI: 10.1103/PhysRevApplied.7.054007
C. Abert, H. Sepehri-Amin, F. Bruckner, C. Vogler, M. Hayashi, D. Suess
We investigate the spin-transfer torque in a magnetic multilayer structure by means of a spin-diffusion model. The torque in the considered system, consisting of two magnetic layers separated by a conducting layer, is caused by a perpendicular-to-plane current. We compute the strength of the field-like and the damping-like torque for different material parameters and geometries. Our studies suggest that the field-like torque highly depends on the exchange coupling strength of the itinerant electrons with the magnetization both in the pinned and the free layer. While a low coupling leads to very high field-like torques, a high coupling leads to low or even negative field-like torques. The dependence of the different torque terms on system parameters is considered very important for the development of applications such as STT MRAM and spin-torque oscillators.
利用自旋扩散模型研究了磁性多层结构中的自旋传递转矩。在所考虑的系统中,由两个由导电层隔开的磁性层组成的转矩是由垂直于平面的电流引起的。计算了不同材料参数和几何形状下的类场力矩和类阻尼力矩的强度。我们的研究表明,类场转矩高度依赖于固定层和自由层中流动电子与磁化强度的交换耦合强度。而低耦合导致非常高的类场扭矩,高耦合导致低甚至负的类场扭矩。不同转矩项对系统参数的依赖关系对于STT MRAM和自旋转矩振荡器等应用的开发非常重要。
{"title":"Field- and damping-like spin-transfer torque in magnetic multilayers","authors":"C. Abert, H. Sepehri-Amin, F. Bruckner, C. Vogler, M. Hayashi, D. Suess","doi":"10.1103/PhysRevApplied.7.054007","DOIUrl":"https://doi.org/10.1103/PhysRevApplied.7.054007","url":null,"abstract":"We investigate the spin-transfer torque in a magnetic multilayer structure by means of a spin-diffusion model. The torque in the considered system, consisting of two magnetic layers separated by a conducting layer, is caused by a perpendicular-to-plane current. We compute the strength of the field-like and the damping-like torque for different material parameters and geometries. Our studies suggest that the field-like torque highly depends on the exchange coupling strength of the itinerant electrons with the magnetization both in the pinned and the free layer. While a low coupling leads to very high field-like torques, a high coupling leads to low or even negative field-like torques. The dependence of the different torque terms on system parameters is considered very important for the development of applications such as STT MRAM and spin-torque oscillators.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2016-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74659347","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: 16
期刊
arXiv: Computational Physics
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1