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Comparison of different thermostat settings in the implicit solvent approach for nanoparticles through brush-decorated nanopores. 比较隐含溶剂法中不同恒温器设置对纳米粒子通过刷饰纳米孔的影响。
IF 2.2 3区 物理与天体物理 Q2 PHYSICS, FLUIDS & PLASMAS Pub Date : 2024-09-01 DOI: 10.1103/PhysRevE.110.034503
Cheng-Wu Li, Holger Merlitz, Jens-Uwe Sommer

Nanoparticles (NPs) that are forcefully driven through a brush-decorated nanochannel form a nonequilibrium system with a rich physical behavior, including a dynamical phase transition between two modes of propagation that correspond to either separate clusters of NPs or a continuous flow channel. The peculiar properties of this system make it an ideal benchmark candidate for a comparison of three thermostat settings, the dissipative particle dynamics (DPD), the Langevin (LGV) dynamics, and a modified LGV setup, denoted as LGV^{-}, in which the thermostatting is disabled in the direction of the driving force. We demonstrate that the choice of the thermostat has little influence on the conformations of NPs, and that, due to differences in the dissipation modes, notable differences arise in their dynamical properties, such as effective friction constants and average velocities. This also includes differences in the coupling between NP clusters and the surrounding brush and affects the corresponding phase diagrams of the two propagation modes. We conclude that the conventional DPD and LGV thermostats yield results that display a reasonable degree of coincidence, but we cannot recommend the use of the LGV^{-} algorithm for the present system.

纳米粒子(NPs)在刷饰纳米通道的强力驱动下形成了一个非平衡系统,该系统具有丰富的物理行为,包括两种传播模式之间的动态相变,这两种模式分别对应于独立的 NPs 簇或连续的流动通道。该系统的特殊性质使其成为比较三种恒温器设置的理想基准候选者:耗散粒子动力学(DPD)、朗格文(LGV)动力学和改进的 LGV 设置(称为 LGV^{-},其中在驱动力方向禁用恒温器)。我们证明,恒温器的选择对 NPs 的构象影响不大,但由于耗散模式的不同,它们的动力学特性(如有效摩擦常数和平均速度)会出现显著差异。这还包括 NP 簇与周围刷子之间耦合的差异,并影响两种传播模式的相应相图。我们的结论是,传统的 DPD 和 LGV 恒温器得出的结果具有合理的重合度,但我们不建议在本系统中使用 LGV^{-} 算法。
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引用次数: 0
Steric effect induces enhancement of electroconvective flow near electrochemical interfaces. 立体效应增强了电化学界面附近的电对流。
IF 2.2 3区 物理与天体物理 Q2 PHYSICS, FLUIDS & PLASMAS Pub Date : 2024-09-01 DOI: 10.1103/PhysRevE.110.035101
Qing Chen, Hehua Zhu, Peng Wang, Wei Liu

Electroconvection, occurring near electrochemical interfaces, propels the movement of ions and water, leading to intricate phenomena rooted in the fine interplay between fluid, voltage, and ion. Here, neglecting ionic interactions, by incorporating the steric term into the Poisson-Nernst-Planck-Stokes coupling equation, direct numerical simulations of electroconvective vortex near nanoslot-bulk interfaces are conducted. For the steric effect, the steric number is introduced to discuss the factors and laws affecting the vortex. We illustrate the substantial enhancement of electroconvective vortex due to the steric effect of ions within the nanoslot. Upon increasing the steric number, the cation concentration in the nanoslot is enhanced, resulting in the expansion of the electric double layer (EDL). The EDLs on the walls inside the nanoslot come into contact with each other, causing the EDLs to overlap, consequently increasing the total charge within the EDLs inside the nanoslot. This EDL overlap enhances the charge density of the extended space charge layer, leading to the enhancement of the electroconvective vortex. Further, our scaling analysis, corroborated by direct numerical simulation and existing data, establishes the scaling of slip velocity, jointly regulated by the steric number and voltage difference. By modulating the membrane transport characteristics, the steric effect reduces flow structure size and flux fluctuations, which offers new perspectives for manipulating ion transport and flow instability.

发生在电化学界面附近的电对流推动了离子和水的运动,导致了根植于流体、电压和离子之间微妙相互作用的复杂现象。在此,我们忽略了离子间的相互作用,通过在泊松-纳斯特-普朗克-斯托克斯耦合方程中加入立体项,对纳米槽-块界面附近的电对流漩涡进行了直接数值模拟。针对立体效应,引入了立体数来讨论影响漩涡的因素和规律。结果表明,由于纳米槽内离子的立体效应,电对流漩涡大大增强。随着立体数的增加,纳米槽中的阳离子浓度也会增加,从而导致电双层(EDL)的扩张。纳米槽壁上的双电层相互接触,导致双电层重叠,从而增加了纳米槽内双电层的总电荷量。这种 EDL 重叠提高了扩展空间电荷层的电荷密度,从而增强了电对流漩涡。此外,我们通过直接数值模拟和现有数据进行了缩放分析,证实了滑移速度的缩放受立体数和电压差的共同调节。通过调节膜传输特性,立体效应减小了流动结构尺寸和流量波动,这为操纵离子传输和流动不稳定性提供了新的视角。
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引用次数: 0
Counting the number of solutions in satisfiability problems with tensor-network message passing. 利用张量网络消息传递计算可满足性问题中的解决方案数量
IF 2.2 3区 物理与天体物理 Q2 PHYSICS, FLUIDS & PLASMAS Pub Date : 2024-09-01 DOI: 10.1103/PhysRevE.110.034126
Qin-Han Wu, Yi-Jia Wang, Zi-Song Shen, Cheng Ye, Pan Zhang

We investigate how to count the number of solutions in the Boolean satisfiability (SAT) problem, a fundamental problem in theoretical computer science that has applications in various domains. We convert the problem to a spin-glass problem in statistical physics and approximately compute the entropy of the problem, which corresponds to the logarithm of the number of solutions. We propose a new method for the entropy computing problem based on a combination of the tensor network method and the message-passing algorithm. The significance of the proposed method is its ability to consider the effects of both long loops and short loops present in the factor graph of the SAT problem. We validate the efficacy of our approach using 3-SAT problems defined on the random graphs and structured graphs, and show that the proposed method gives more accurate results on the number of solutions than the standard belief propagation algorithms. We also discuss the applications of our method across a wide range of combinatorial optimization problems.

我们研究了如何计算布尔可满足性(SAT)问题中的解的数量,这是理论计算机科学中的一个基本问题,在各个领域都有应用。我们将该问题转换为统计物理学中的自旋玻璃问题,并近似计算该问题的熵,它与解的数量对数相对应。我们提出了一种基于张量网络法和消息传递算法相结合的熵计算问题新方法。所提方法的意义在于它能够考虑 SAT 问题因子图中存在的长循环和短循环的影响。我们使用在随机图和结构图上定义的 3-SAT 问题验证了我们方法的有效性,并表明与标准信念传播算法相比,我们提出的方法能给出更精确的解数结果。我们还讨论了我们的方法在各种组合优化问题中的应用。
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引用次数: 0
Mathematical model for the distribution of DNA replication origins. DNA 复制起源分布的数学模型。
IF 2.2 3区 物理与天体物理 Q2 PHYSICS, FLUIDS & PLASMAS Pub Date : 2024-09-01 DOI: 10.1103/PhysRevE.110.034408
Alessandro de Moura, Jens Karschau

DNA replication in yeast and in many other organisms starts from well-defined locations on the DNA known as replication origins. The spatial distribution of these origins in the genome is particularly important in ensuring that replication is completed quickly. Cells are more vulnerable to DNA damage and other forms of stress while they are replicating their genome. This raises the possibility that the spatial distribution of origins is under selection pressure. In this paper we investigate the hypothesis that natural selection favors origin distributions leading to shorter replication times. Using a simple mathematical model, we show that this hypothesis leads to two main predictions about the origin distributions: that neighboring origins that are inefficient (less likely to fire) are more likely to be close to each other than efficient origins; and that neighboring origins with larger differences in firing times are more likely to be close to each other than origins with similar firing times. We test these predictions using next-generation sequencing data, and show that they are both supported by the data.

酵母和许多其他生物的 DNA 复制都是从 DNA 上被称为复制起源的明确位置开始的。这些起源在基因组中的空间分布对于确保快速完成复制尤为重要。细胞在复制基因组时更容易受到 DNA 损伤和其他形式的压力。这就提出了起源的空间分布受到选择压力的可能性。在本文中,我们研究了自然选择有利于缩短复制时间的起源分布这一假设。通过一个简单的数学模型,我们证明了这一假说会导致关于起源分布的两个主要预测:与高效起源相比,低效起源(较少发射)的相邻起源更有可能彼此靠近;与发射时间相近的起源相比,发射时间相差较大的相邻起源更有可能彼此靠近。我们使用下一代测序数据对这些预测进行了检验,结果表明数据支持这两个预测。
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引用次数: 0
Dynamics of phase separation of metastable crystal surfaces by surface diffusion: A phase-field study. 通过表面扩散实现陨晶表面相分离的动力学:相场研究
IF 2.2 3区 物理与天体物理 Q2 PHYSICS, FLUIDS & PLASMAS Pub Date : 2024-09-01 DOI: 10.1103/PhysRevE.110.034803
Thomas Philippe

A new phase-field approach is designed to model surface diffusion of crystals with strongly anisotropic surface energy. The model can be shown to asymptotically converge toward the sharp-interface equation for surface diffusion in the limit of vanishing interface width. It is employed to investigate the dynamical evolution of a thermodynamically metastable crystal surface. We find that nucleation and growth by surface diffusion of the newly formed surface induce the formation of additional stable surfaces at its wake. This induced nucleation mechanism is found to produce domains composed of several stable surfaces of prescribed width. The domains propagate on the crystal surface and then coalesce to form a hill-and-valley structure. The resulting morphology is more regular than the typical hill-and-valley surface produced by random thermal nucleation, i.e., when motion-by-curvature controls the phase separation dynamics. Moreover, the induced nucleation mechanism is found to be peculiar to surface diffusion and to dominate the phase separation at high degree of metastability. Once the hill-and-valley structure is formed, coarsening operates by motion and elimination of facet junctions, points where two facets merge to form one and we find the following scaling law L∼t^{1/6}, for the growth in time t of the characteristic length scale L during this coarsening stage. The density of junctions is found to exhibit a t^{-2/3} regime. Our results elucidate the role of the induced nucleation mechanism on the dynamics of interfacial phase separation and corroborate surface faceting experiments on ceramics.

设计了一种新的相场方法来模拟具有强各向异性表面能的晶体的表面扩散。可以证明,在界面宽度消失的极限,该模型近似收敛于表面扩散的尖锐界面方程。该模型被用来研究热力学可陨落晶体表面的动态演化。我们发现,新形成表面的成核和表面扩散生长会诱导在其后方形成额外的稳定表面。这种诱导成核机制会产生由多个规定宽度的稳定表面组成的畴。晶域在晶体表面传播,然后凝聚成山谷结构。由此产生的形态比随机热成核(即曲率运动控制相分离动力学)产生的典型山谷表面更规则。此外,还发现诱导成核机制是表面扩散所特有的,并在高转移度时主导相分离。一旦形成了山谷结构,粗化就会通过面交界处的运动和消除来进行,即两个面合并成一个面的地方,我们发现在这一粗化阶段,特征长度尺度 L 在时间 t 上的增长存在以下缩放定律 L∼t^{1/6}。我们发现结点密度呈现出 t^{-2/3} 机制。我们的研究结果阐明了诱导成核机制对界面相分离动力学的作用,并证实了陶瓷的表面刻面实验。
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引用次数: 0
Quest for optimal quantum resetting: Protocols for a particle on a chain. 探索最佳量子重置:链上粒子的协议
IF 2.2 3区 物理与天体物理 Q2 PHYSICS, FLUIDS & PLASMAS Pub Date : 2024-09-01 DOI: 10.1103/PhysRevE.110.034132
Pallabi Chatterjee, S Aravinda, Ranjan Modak

In the classical context, it is well known that, sometimes, if a search does not find its target, it is better to start the process anew. This is known as resetting. The quantum counterpart of resetting also indicates speeding up the detection process by eliminating the dark states, i.e., situations in which the particle avoids detection. In this work, we introduce the most probable position resetting (MPR) protocol, in which, at a given resetting step, resets are done with certain probabilities to the set of possible peak positions (where the probability of finding the particle is maximum) that could occur because of the previous resets and followed by uninterrupted unitary evolution, irrespective of which path was taken by the particle in previous steps. In a tight-binding lattice model, there exists a twofold degeneracy (left and right) of the positions of maximum probability. The survival probability with optimal restart rate approaches 0 (detection probability approaches 1) when the particle is reset with equal probability on both sides path independently. This protocol significantly reduces the optimal mean first-detected-passage time (FDT), and it performs better even if the detector is far apart compared to the usual resetting protocols in which the particle is brought back to the initial position. We propose a modified protocol, an adaptive two-stage MPR, by making the associated probabilities of going to the right and left a function of steps. In this protocol, we see a further reduction of the optimal mean FDT and improvement in the search process when the detector is far apart.

众所周知,在传统的情况下,有时如果搜索没有找到目标,最好重新开始搜索过程。这就是所谓的重置。与重置相对应的量子方法也可以通过消除暗态(即粒子避免被探测到的情况)来加快探测过程。在这项工作中,我们引入了最可能位置重置(MPR)协议,在该协议中,在给定的重置步骤中,以一定的概率对可能的峰值位置集(发现粒子的概率最大)进行重置,这些峰值位置集可能会因为之前的重置而出现,之后是不间断的单元演化,与粒子在之前步骤中走过的路径无关。在紧密结合晶格模型中,最大概率位置存在两重退化(左侧和右侧)。当粒子在两侧路径上以相同概率独立重置时,最优重置率下的存活概率接近于 0(检测概率接近于 1)。与通常将粒子带回初始位置的重置协议相比,该协议大大缩短了最佳平均首次检测通过时间(FDT),而且即使检测器相距甚远,其性能也更好。我们提出了一种修改后的协议,即自适应两阶段 MPR,将向右和向左移动的相关概率作为步数的函数。在这个协议中,我们发现最优平均 FDT 进一步降低,而且当探测器相距较远时,搜索过程也有所改善。
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引用次数: 0
Collective motion of binary chiral particle mixtures with environmental complex noise. 具有环境复杂噪声的二元手性粒子混合物的集体运动。
IF 2.2 3区 物理与天体物理 Q2 PHYSICS, FLUIDS & PLASMAS Pub Date : 2024-09-01 DOI: 10.1103/PhysRevE.110.034135
Jun Huang, Zhi-Gang Shao

The strategies for demixing and sorting mixed-chirality particles are crucial in the biochemical and pharmaceutical industries. However, whether chiral mixed particles can effectively separate in more complex spatial environments remains unresolved. In this paper, we explore the collective motion of binary chiral particle mixtures with environmental complex noise in the binary chiral Vicsek model (BCVM). We discover that the noisy region ratio, λ, significantly influences the separation behavior and spatial distribution of binary mixtures, unveiling system states not observed in uniform environments. Additionally, varying the chirality of particles reveals four distinct phases in our model. In the Vicsek bands phase (small chirality), an increase in λ can, under certain conditions, promote segregation rather than consistently hindering the demixing process. Conversely, for large chirality, localized dynamics and a homogeneous phase emerge, reducing the impact of λ on separation behavior. Notably, when chirality and activity are comparable, macrodrops and microflock phases appear, with a mixed-segregated state transition occurring at a critical λ_{c}. For λ<λ_{c}, chiral separation occurs with particles confined to the noise-free region. However, when λ>λ_{c}, particles gradually migrate to the noisy region, disrupting the separation. Further, we discuss the effects of multiple factors, including chirality, velocity, noise magnitude, particle number, and system size on λ_{c}. We also identify an optimal interaction radius at which λ_{c} reaches its peak value. Our findings may inspire strategies for achieving spontaneous demixing and spatial migration of mixed-chirality particles in complex environments.

混合手性粒子的去混合和分选策略在生化和制药行业至关重要。然而,手性混合粒子能否在更复杂的空间环境中有效分离仍是一个悬而未决的问题。在本文中,我们探讨了二元手性维塞克模型(BCVM)中具有复杂环境噪声的二元手性粒子混合物的集体运动。我们发现,噪声区域比λ会显著影响二元混合物的分离行为和空间分布,从而揭示出在均匀环境中观察不到的系统状态。此外,改变粒子的手性可以在我们的模型中发现四个不同的阶段。在 Vicsek 带阶段(小手性),λ 的增加在某些条件下会促进分离,而不是持续阻碍脱混过程。相反,当手性较大时,会出现局部动力学和均相,从而降低 λ 对分离行为的影响。值得注意的是,当手性和活性相当时,会出现大滴和微絮相,并在临界 λ_{c} 时发生混合分离态转变。对于 λλ_{c},粒子会逐渐迁移到噪声区域,从而破坏分离。此外,我们还讨论了多种因素对 λ_{c} 的影响,包括手性、速度、噪声大小、粒子数量和系统大小。我们还确定了λ_{c} 达到峰值的最佳相互作用半径。我们的发现可能会为在复杂环境中实现混合手性粒子的自发去混合和空间迁移的策略提供启发。
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引用次数: 0
Maximization of entropy production during vibration in a suspension based on graphite and silicone oil. 基于石墨和硅油的悬浮液在振动过程中产生熵的最大化。
IF 2.2 3区 物理与天体物理 Q2 PHYSICS, FLUIDS & PLASMAS Pub Date : 2024-09-01 DOI: 10.1103/PhysRevE.110.034611
Lev L Martyushev, Nikita A Makeev, Leonid M Martyushev

The electrical conductivity of a suspension of graphite and silicone oil in the presence of a small electric potential difference and vibration (40÷50Hz) is considered. The concentration of the suspension was selected near the percolation threshold. It has been found that such a nonequilibrium system evolves to increase its dissipation power, and low-energy vibrations accelerate, and high-energy ones hinder this process. Since the dissipation power of the considered system is proportional to entropy production, the results obtained are consistent with the so-called maximum entropy production principle (MEPP). This is the first experimental confirmation of MEPP in the case of a nonequilibrium process with continuous transformations under conditions for the emergence of alternative variants for the development. The possibility of choice among alternatives in a complex system is a fundamental point in the experimental discussion of MEPP, and it was previously underestimated.

研究了石墨和硅油悬浮液在微小电位差和振动(40÷50Hz)条件下的导电性。悬浮液的浓度选择在渗流阈值附近。研究发现,这种非平衡系统的演化会增加其耗散功率,低能量振动会加速这一过程,而高能量振动则会阻碍这一过程。由于所考虑系统的耗散功率与熵的产生成正比,因此得到的结果符合所谓的最大熵产生原理(MEPP)。这是首次通过实验证实,在非均衡过程中,在出现可供选择的发展变体的条件下,熵产生原理是连续转化的。在一个复杂的系统中,在替代品中进行选择的可能性是 MEPP 实验讨论中的一个基本点,而这一点以前被低估了。
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引用次数: 0
Eshelby problem in amorphous solids. 无定形固体中的埃舍尔比问题
IF 2.2 3区 物理与天体物理 Q2 PHYSICS, FLUIDS & PLASMAS Pub Date : 2024-09-01 DOI: 10.1103/PhysRevE.110.L033001
H George E Hentschel, Avanish Kumar, Itamar Procaccia, Saikat Roy

The Eshelby problem refers to the response of a two-dimensional elastic sheet to cutting away a circle, deforming it into an ellipse, and pushing it back. The resulting response is dominated by the so-called Eshelby kernel, which was derived for purely elastic (infinite) material, but has been employed extensively to model the redistribution of stress after plastic events in amorphous solids with finite boundaries. Here, we discuss and solve the Eshelby problem directly for amorphous solids, taking into account possible screening effects and realistic boundary conditions. We find major modifications compared to the classical Eshelby solution. These modifications are needed for modeling correctly the spatial responses to plastic events in amorphous solids.

埃舍尔比问题指的是二维弹性薄片在切去一个圆、将其变形为椭圆并推回时的响应。由此产生的响应受所谓的 Eshelby 核支配,该核是针对纯弹性(无限)材料推导出来的,但已被广泛用于模拟具有有限边界的非晶体中塑性事件发生后的应力再分布。在此,我们考虑到可能的屏蔽效应和现实的边界条件,讨论并直接求解非晶体的 Eshelby 问题。与经典的 Eshelby 解决方案相比,我们发现了一些重大的修改。要正确模拟非晶体塑性事件的空间响应,就必须进行这些修改。
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引用次数: 0
Erratum: Particle capture in a model chaotic flow [Phys. Rev. E 104, 064203 (2021)]. 勘误:混沌流模型中的粒子捕获 [Phys. Rev. E 104, 064203 (2021)].
IF 2.2 3区 物理与天体物理 Q2 PHYSICS, FLUIDS & PLASMAS Pub Date : 2024-09-01 DOI: 10.1103/PhysRevE.110.039902
Mengying Wang, Julio M Ottino, Richard M Lueptow, Paul B Umbanhowar

This corrects the article DOI: 10.1103/PhysRevE.104.064203.

文章 DOI: 10.1103/PhysRevE.104.064203。
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引用次数: 0
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