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Irreversible Boltzmann samplers in dense liquids: Weak-coupling approximation and mode-coupling theory 致密液体中的不可逆玻尔兹曼采样器:弱耦合近似和模式耦合理论
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-17 DOI: 10.1103/physreve.110.034604
Federico Ghimenti, Ludovic Berthier, Grzegorz Szamel, Frédéric van Wijland
Exerting a nonequilibrium drive on an otherwise equilibrium Langevin process brings the dynamics out of equilibrium but can also speed up the approach to the Boltzmann steady state. Transverse forces are a minimal framework to achieve dynamical acceleration of the Boltzmann sampling. We consider a simple liquid in three space dimensions subjected to additional transverse pairwise forces, and quantify the extent to which transverse forces accelerate the dynamics. We first explore the dynamics of a tracer in a weak coupling regime describing high temperatures. The resulting acceleration is correlated with a monotonous increase of the magnitude of odd transport coefficients (mobility and diffusivity) with the amplitude of the transverse drive. We then develop a nonequilibrium version of the mode-coupling theory able to capture the effect of transverse forces, and more generally of forces created by additional degrees of freedom. Based on an analysis of transport coefficients, both odd and longitudinal, both for the collective modes and for a tracer particle, we find a systematic acceleration of the dynamics. Quantitatively, the gain, which is guaranteed throughout the ergodic phase, turns out to be a decreasing function of temperature beyond a temperature crossover, in particular as the glass transition is approached. Our theoretical results are in good agreement with available numerical results.
对一个原本平衡的朗格文过程施加非平衡驱动力,会使其动力学脱离平衡状态,但也能加速其接近玻尔兹曼稳态。横向力是实现玻尔兹曼取样动态加速的最小框架。我们考虑了三维空间中受到额外横向成对力作用的简单液体,并量化了横向力加速动力学的程度。我们首先探讨了在描述高温的弱耦合体系中示踪剂的动力学。由此产生的加速与奇数输运系数(迁移率和扩散率)随横向驱动力振幅的单调增加相关。然后,我们发展了一种非平衡版本的模耦合理论,它能够捕捉横向力的影响,以及更普遍的由额外自由度产生的力的影响。基于对集体模态和示踪粒子的奇数和纵向传输系数的分析,我们发现了动力学的系统加速。从数量上看,增益在整个遍历阶段都得到了保证,但在温度交叉之后,增益变成了温度的递减函数,特别是在接近玻璃化转变时。我们的理论结果与现有的数值结果非常吻合。
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引用次数: 0
Truncated cones from indenting a clamped disk 夹紧圆盘产生的截顶锥体
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-17 DOI: 10.1103/physreve.110.035002
Keith A. Seffen
When a simply supported thin disk is indented by a centrally applied point force, it buckles out-of-plane to form a shape dominated by two conical portions: a uniform region indenting against the support, interrupted by a smaller elevated portion detached from the support, altogether known as a “developable cone” or d-Cone. If a central circular region of the disk is clamped instead, then the buckling complexion changes markedly: The indenting region is interspersed with several detached and elevated cones, now “truncated,” where their number depends on the clamping extent as well as the radius of the circular simple support. Studies of d-Cone kinematics often consider its shape as an analogous vertex, which forms by folding along hinge lines separating triangular facets. We extend this methodology by, first, showing that each truncated cone, or “t-Cone,” operates as a pair of connected d-Cone vertices that fold synchronously and that their number, viz. distribution, around the indented disk stems from optimal “packaging” of the folded shape in the annular space between the clamping edge and support; furthermore, because our analysis presumes a geometrically dominant character, it captures the “saturated,” i.e., final number of t-Cones, in experiments from a recent study. Our predictions agree rather well.
当一个简单支撑的薄圆盘受到中心施加的点力压入时,它会在平面外发生屈曲,形成由两个圆锥部分组成的形状:一个均匀的区域压入支撑物,另一个较小的隆起部分从支撑物上分离出来,被称为 "可展开圆锥 "或 d-圆锥。如果圆盘的中央圆形区域被夹紧,那么屈曲的复杂性就会发生明显的变化:压痕区域中夹杂着几个脱离并隆起的圆锥体,这些圆锥体现在被 "截断",其数量取决于夹紧程度以及圆形简支梁的半径。对 d-Cone 运动学的研究通常将其形状视为一个类似的顶点,它是沿着分隔三角形面的铰链线折叠形成的。我们对这一方法进行了扩展,首先证明了每个截顶锥或 "t-Cone "都是一对相连的 d-Cone 顶点,它们同步折叠,而它们在凹陷圆盘周围的数量,即分布,源于在夹紧边缘和支撑之间的环形空间中对折叠形状的最佳 "包装";此外,由于我们的分析假定了几何上的主导特征,它捕捉到了最新研究实验中的 "饱和",即 t-Cone 的最终数量。我们的预测结果非常吻合。
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引用次数: 0
Axial, planar-diagonal, body-diagonal fields on the cubic-spin spin glass in d=3: A plethora of ordered phases under finite fields d=3立方自旋玻璃上的轴、平面对角、体对角场:有限场下的大量有序相位
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-17 DOI: 10.1103/physreve.110.034123
E. Can Artun, Deniz Sarman, A. Nihat Berker
A nematic phase, previously seen in the d=3 classical Heisenberg spin-glass system, occurs in the n-component cubic-spin spin-glass system, between the low-temperature spin-glass phase and the high-temperature disordered phase, for number of spin components n3, in spatial dimension d=3, thus constituting a liquid-crystal phase in a dirty (quenched-disordered) magnet. Furthermore, under application of a variety of uniform magnetic fields, a veritable plethora of phases is found. Under uniform magnetic fields, 17 different phases and two spin-glass phase diagram topologies (meaning the occurrences and relative positions of the many phases), qualitatively different from the conventional spin-glass phase diagram topology, are seen. The chaotic rescaling behaviors and their Lyapunov exponents are calculated in each of these spin-glass phase diagram topologies. These results are obtained from renormalization-group calculations that are exact on the d=3 hierarchical lattice and, equivalently, approximate on the cubic spatial lattice. Axial, planar-diagonal, or body-diagonal finite-strength uniform fields are applied to n=2 and 3 component cubic-spin spin-glass systems in d=3.
以前在 d=3 经典海森堡自旋玻璃体系中出现过的向列相,在空间维度 d=3 的 n 分立方自旋自旋玻璃体系中出现,介于低温自旋玻璃相和高温无序相之间(自旋成分数 n≥3 时),从而构成了肮脏(淬火-无序)磁体中的液晶相。此外,在各种均匀磁场的作用下,还发现了名副其实的大量相。在均匀磁场下,可以看到 17 种不同的相和两种自旋玻璃相图拓扑(指多种相的出现和相对位置),与传统的自旋玻璃相图拓扑有本质区别。计算了每种自旋玻璃相图拓扑中的混沌重定标行为及其 Lyapunov 指数。这些结果是通过重正化群计算获得的,重正化群计算在 d=3 分层晶格上是精确的,而在立方空间晶格上则是近似的。轴向、平面对角或体对角有限强度均匀场应用于 d=3 的 n=2 和 3 分立方自旋玻璃系统。
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引用次数: 0
Microphysics of shock-grain interaction for inertial confinement fusion ablators in a fluid approach 流体方法中的惯性约束聚变烧蚀器冲击-晶粒相互作用微观物理学
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-16 DOI: 10.1103/physreve.110.035206
G. J. Li, S. Davidovits
Ablator materials used for inertial confinement fusion, such as high-density carbon (HDC) and beryllium, have grain structure which may lead to small-scale density nonuniformity and the generation of perturbations when the materials are shocked and compressed. Here, we use a combination of a linear theory of shock interaction with density nonuniformity [Velikovich et al., Phys. Plasmas 14, 072706 (2007)] and numerical simulations to study shock interaction with a model representation of HDC grains. While the shock-grain interaction is nonlinear, the linear theory shows some key features of the shock-grain interaction, which also hold for the (nonlinear) simulations. The postshock perturbations are made up of sonic reflections off of grain boundaries and vorticity deposition along them, with the latter dominating the perturbed energy content. The mean (per mass) postshock perturbed kinetic energy decreases with increasing grain size, but energy will be deposited at increasing spatial scale. From the perspective of the postshock perturbed energy, the detailed linear theory largely supports a proposed method [S. Davidovits et al., Phys. Plasmas 29, 112708 (2022)] for deresolving the grains (in a similar grains model) that treats the grains statistically. Our simulation results highlight the influence of thermal conduction on the perturbation dynamics at grain scales.
用于惯性约束聚变的烧蚀材料,如高密度碳(HDC)和铍,其晶粒结构可能导致小尺度密度不均匀性,并在材料受到冲击和压缩时产生扰动。在此,我们将冲击与密度不均匀性相互作用的线性理论[Velikovich 等人,Phys. Plasmas 14, 072706 (2007)]和数值模拟相结合,研究冲击与 HDC 晶粒模型的相互作用。虽然冲击与晶粒的相互作用是非线性的,但线性理论显示了冲击与晶粒相互作用的一些关键特征,这些特征同样适用于(非线性)模拟。冲击后扰动由晶粒边界的声波反射和沿晶粒边界的涡度沉积组成,后者在扰动能量含量中占主导地位。震后扰动动能的平均值(单位质量)会随着晶粒尺寸的增大而减小,但能量会随着空间尺度的增大而沉积。从震后扰动能量的角度来看,详细的线性理论在很大程度上支持了一种建议的方法[S. Davidovits 等人,Phys. Plasmas 29, 112708 (2022)],即在类似的晶粒模型中对晶粒进行统计处理。我们的模拟结果突出了热传导对晶粒尺度扰动动力学的影响。
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引用次数: 0
Fast generation of spectrally shaped disorder 快速生成光谱形紊乱
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-13 DOI: 10.1103/physreve.110.034122
Aaron Shih, Mathias Casiulis, Stefano Martiniani
Media with correlated disorder display unexpected transport properties, but it is still a challenge to design structures with desired spectral features at scale. In this work, we introduce an optimal formulation of this inverse problem by means of the nonuniform fast Fourier transform, thus arriving at an algorithm capable of generating systems with arbitrary spectral properties, with a computational cost that scales O(NlogN) with system size. The method is extended to accommodate arbitrary real-space interactions, such as short-range repulsion, to simultaneously control short- and long-range correlations. We thus generate the largest-ever stealthy hyperuniform configurations in 2d (N=109) and 3d (N>107) and demonstrate the flexibility of the approach by generating structures with designed spectral features at scale. By an Ewald sphere construction we link the spectral and optical properties at the single-scattering level and show that stealthy hyperuniform structures generically display transmission gaps, providing a concrete example of fine-tuning of a physical property. We also show that large 3d power-law hyperuniformity in particle packings leads to single-scattering properties nearly identical to those of simple hard spheres. Finally, we demonstrate generalizations of the approach to impose features in either continuous or discrete real space, using constraints in either continuous or discrete reciprocal space. In particular, enforcing large spectral power at peaks with the right symmetry leads to the nondeterministic generation of quasicrystalline structures in 2d and 3d. This technique should become an essential tool to embed, and understand the role of, long-range correlations in disordered metamaterials.
具有相关无序性的介质会显示出意想不到的传输特性,但要设计出具有所需规模光谱特征的结构仍是一项挑战。在这项工作中,我们通过非均匀快速傅立叶变换引入了这一反问题的最优表述,从而得出了一种算法,能够生成具有任意光谱特性的系统,其计算成本与系统规模成 O(NlogN)比例关系。该方法还可扩展到任意的实空间相互作用,如短程斥力,以同时控制短程和长程相关性。因此,我们在二维(N=109)和三维(N>107)中生成了有史以来最大的隐形超均匀构型,并通过生成具有设计尺度光谱特征的结构证明了该方法的灵活性。通过埃瓦尔德球结构,我们在单散射水平上将光谱和光学特性联系起来,并证明隐形超均匀结构一般会显示传输间隙,这为微调物理特性提供了一个具体实例。我们还表明,粒子填料中的大 3d 幂律超均匀性会导致与简单硬球几乎相同的单散射特性。最后,我们展示了该方法的一般化,即利用连续或离散倒易空间中的约束条件,在连续或离散实空间中施加特征。特别是,在具有正确对称性的峰值上强制施加大的谱功率,会导致在 2d 和 3d 中非确定性地生成准晶体结构。这项技术将成为嵌入无序超材料并理解其长程相关性作用的重要工具。
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引用次数: 0
Time-asymmetric fluctuation theorem and efficient free-energy estimation 时间不对称波动定理和高效自由能估算
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-12 DOI: 10.1103/physreve.110.034121
Adrianne Zhong, Ben Kuznets-Speck, Michael R. DeWeese
The free-energy difference ΔF between two high-dimensional systems is notoriously difficult to compute but very important for many applications such as drug discovery. We demonstrate that an unconventional definition of work introduced by Vaikuntanathan and Jarzynski (2008) satisfies a microscopic fluctuation theorem that relates path ensembles that are driven by protocols unequal under time reversal. It has been shown before that counterdiabatic protocols—those having additional forcing that enforces the system to remain in instantaneous equilibrium, also known as escorted dynamics or engineered swift equilibration—yield zero-variance work measurements for this definition. We show that this time-asymmetric microscopic fluctuation theorem can be exploited for efficient free-energy estimation by developing a simple (i.e., neural-network free) and efficient adaptive time-asymmetric protocol optimization algorithm that yields ΔF estimates that are orders of magnitude lower in mean squared error than the generic linear interpolation protocol with which it is initialized.
两个高维系统之间的自由能差 ΔF 众所周知难以计算,但对药物发现等许多应用却非常重要。我们证明,Vaikuntanathan 和 Jarzynski(2008 年)引入的非传统功定义满足微观波动定理,该定理将时间逆转下不等的协议驱动的路径集合联系起来。此前已有研究表明,反绝热协议--那些具有额外强制力以迫使系统保持瞬时平衡的协议,也称为护航动力学或工程快速平衡--会产生此定义下的零方差功测量。我们通过开发一种简单(即无神经网络)、高效的自适应时间不对称协议优化算法,证明这种时间不对称微观波动定理可用于高效的自由能估算,该算法产生的 ΔF 估算值的均方误差比其初始化的通用线性插值协议低几个数量级。
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引用次数: 0
Scale-independent model based on fractal theory for calculating the adhesion force between a particle and rough surfaces 基于分形理论的规模无关模型,用于计算颗粒与粗糙表面之间的附着力
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-12 DOI: 10.1103/physreve.110.034802
Xiao Wang, Weidong Wang, Yingmin Zhu, Ji Zhang, Haiyan Zhang
The elimination of the scale-dependent statistical parameters is a challenge in the estimation of the van der Waals force between a particle and rough surfaces. Herein, a scale-independent parameter, the fractal dimension, was introduced into the Rabinovich model to calculate the microadhesion force. First, a Weierstrass-Mandelbrot function is proposed to generate a random 2D contour, which has a simplified form and is more reasonable for spectrum analysis. And then, the roughness scale extraction method was employed to calculate the fractal-dimension value of the real aluminum (Al) surface. And last, the proposed scale-independent Rabinovich-Fractal model was used to calculate the adhesion forces, which are consistent with the results of the atomic force microscopy adhesion test. Aside from providing a more accurate estimation of the van der Waals forces, the proposed model is not influenced by the sampling scale of the surface roughness measurement, which eliminates the related error in van der Waals force estimation.
在估算粒子与粗糙表面之间的范德华力时,如何消除与尺度相关的统计参数是一个难题。在此,我们在拉宾诺维奇模型中引入了一个与尺度无关的参数--分形维度,以计算微粘附力。首先,提出了一种魏尔斯特拉斯-曼德尔布罗特函数来生成随机二维轮廓,它具有简化的形式,对于频谱分析更为合理。然后,采用粗糙度尺度提取方法计算真实铝(Al)表面的分形维度值。最后,利用提出的与尺度无关的拉宾诺维奇-分形模型计算附着力,结果与原子力显微镜附着力测试结果一致。除了能更准确地估算范德华力之外,提出的模型还不受表面粗糙度测量采样尺度的影响,从而消除了范德华力估算中的相关误差。
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引用次数: 0
Dynamical critical behavior on the Nishimori point of frustrated Ising models 受挫伊辛模型西森点上的动力学临界行为
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-12 DOI: 10.1103/physreve.110.034120
Ramgopal Agrawal, Leticia F. Cugliandolo, Lara Faoro, Lev B. Ioffe, Marco Picco
By considering the quench dynamics of two-dimensional frustrated Ising models through numerical simulations, we investigate the dynamical critical behavior on the multicritical Nishimori point (NP). We calculate several dynamical critical exponents, namely, the relaxation exponent zc, the autocorrelation exponent λc, and the persistence exponent θc, after a quench from the high temperature phase to the NP. We confirm their universality with respect to the lattice geometry and bond distribution. For a quench from a power-law correlated initial state to the NP, the aging dynamics are much slower. We also look up the issue of multifractality during the critical dynamics by investigating different moments of the spatial correlation function. We observe a single growth law for all the length scales extracted from different moments, indicating that the equilibrium multifractality at the NP does not affect the dynamics.
通过数值模拟考虑二维受挫伊辛模型的淬火动力学,我们研究了多临界西森点(NP)上的动力学临界行为。我们计算了从高温相淬火到 NP 之后的几个动力学临界指数,即弛豫指数 zc、自相关指数 λc 和持久指数 θc。我们证实了它们与晶格几何和键分布有关的普遍性。对于从幂律相关初始状态淬火到 NP 的过程,老化动力学要慢得多。我们还通过研究空间相关函数的不同时刻,探讨了临界动力学过程中的多分形问题。我们观察到从不同时刻提取的所有长度尺度的单一生长规律,这表明 NP 的平衡多分形并不影响动力学。
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引用次数: 0
Model for efficient dynamical ranking in networks 网络中高效动态排序模型
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-12 DOI: 10.1103/physreve.110.034310
Andrea Della Vecchia, Kibidi Neocosmos, Daniel B. Larremore, Cristopher Moore, Caterina De Bacco
We present a physics-inspired method for inferring dynamic rankings in directed temporal networks—networks in which each directed and timestamped edge reflects the outcome and timing of a pairwise interaction. The inferred ranking of each node is real-valued and varies in time as each new edge, encoding an outcome like a win or loss, raises or lowers the node's estimated strength or prestige, as is often observed in real scenarios including sequences of games, tournaments, or interactions in animal hierarchies. Our method works by solving a linear system of equations and requires only one parameter to be tuned. As a result, the corresponding algorithm is scalable and efficient. We test our method by evaluating its ability to predict interactions (edges' existence) and their outcomes (edges' directions) in a variety of applications, including both synthetic and real data. Our analysis shows that in many cases our method's performance is better than existing methods for predicting dynamic rankings and interaction outcomes.
我们提出了一种受物理学启发的方法,用于推断有向时空网络中的动态排名--在这种网络中,每条有向和有时间戳的边都反映了成对互动的结果和时间。每个节点的推断排名都是实值的,并且随着时间的推移而变化,因为每条新的边都会编码输赢等结果,从而提高或降低节点的估计强度或声望,这在实际场景中经常可以观察到,包括游戏序列、锦标赛或动物等级中的互动。我们的方法通过求解线性方程组来实现,只需要调整一个参数。因此,相应的算法具有可扩展性和高效性。我们测试了我们的方法,评估了它在各种应用(包括合成数据和真实数据)中预测交互(边的存在)及其结果(边的方向)的能力。我们的分析表明,在许多情况下,我们的方法在预测动态排名和交互结果方面的性能优于现有方法。
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引用次数: 0
Simulation of depth-dose curves and water equivalent ratios of energetic proton beams in cortical bone 模拟皮质骨中高能质子束的深度-剂量曲线和水当量比
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-12 DOI: 10.1103/physreve.110.034405
Ana María Zamora-Vinaroz, Pablo de Vera, Isabel Abril, Rafael Garcia-Molina
We have determined the depth-dose curve, penetration range, and water equivalent ratio for proton beams of clinical energies in cortical bone by means of a detailed and accurate simulation that combines molecular dynamics and Monte Carlo techniques. The fundamental input quantities (stopping power and energy loss straggling) for the simulation were obtained from a reliable electronic excitation spectrum of the condensed-phase target, which takes into account the organic and mineral phases that form it. Our simulations with these inputs, which are in excellent agreement with the scarce data available for a cortical bone target, deviate from simulations performed using other stopping quantities, such as those provided by the International Commission on Radiation Units and Measurements in its widely used Report No. 49 [M. J. Berger et al., Stopping powers and ranges for protons and alpha particles, International Commission on Radiation Units and Measurements, Bethesda, Maryland, 1993]. The results of this paper emphasize the importance of an accurate determination of the stopping quantities of cortical bone to advance towards the millimetric precision for the proton penetration ranges and deposited dose needed in radiotherapy.
我们通过结合分子动力学和蒙特卡洛技术的详细而精确的模拟,确定了临床能量质子束在皮质骨中的深度-剂量曲线、穿透范围和水当量比。模拟的基本输入量(停止功率和能量损失杂散)是从凝聚相靶的可靠电子激发光谱中获得的,其中考虑到了形成凝聚相靶的有机相和矿物相。我们使用这些输入数据进行的模拟与皮质骨靶的稀缺数据非常吻合,但与使用其他停止量进行的模拟有所不同,例如国际辐射单位和测量委员会在其广泛使用的第 49 号报告中提供的停止量[M. J. Berger et al.J. Berger 等人,质子和阿尔法粒子的停止功率和范围,国际辐射单位和测量委员会,马里兰州贝塞斯达,1993 年]。本文的研究结果强调了准确测定皮质骨的停止量对提高质子穿透范围和放射治疗所需的沉积剂量的毫米级精度的重要性。
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引用次数: 0
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