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Second-order mean-field approximation for calculating dynamics in Au-nanoparticle networks 计算金纳米粒子网络动态的二阶均场近似方法
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-03 DOI: 10.1103/physreve.110.034103
Evan Wonisch, Jonas Mensing, Andreas Heuer
Exploiting physical processes for fast and energy-efficient computation bears great potential in the advancement of modern hardware components. This paper explores nonlinear charge tunneling in nanoparticle networks, controlled by external voltages. The dynamics are described by a master equation, which expresses the time-evolution of a distribution function over the set of charge occupation numbers. The driving force behind this evolution is charge tunneling events among nanoparticles and their associated rates. We introduce two mean-field approximations to this master equation. By parametrization of the distribution function using its first- and second-order statistical moments, and a subsequent projection of the dynamics onto the resulting moment manifold, one can deterministically calculate expected charges and currents. Unlike a kinetic Monte Carlo approach, which extracts samples from the distribution function, this mean-field approach avoids any random elements. A comparison of results between the mean-field approximation and an already available kinetic Monte Carlo simulation demonstrates great accuracy. Our analysis also reveals that transitioning from a first-order to a second-order approximation significantly enhances the accuracy. Furthermore, we demonstrate the applicability of our approach to time-dependent simulations, using Eulerian time-integration schemes.
利用物理过程进行快速、高能效计算,对现代硬件元件的发展具有巨大潜力。本文探讨了纳米粒子网络中由外部电压控制的非线性电荷隧穿。其动态由主方程描述,该方程表达了电荷占位数分布函数的时间演化。这种演变背后的驱动力是纳米粒子之间的电荷隧道事件及其相关速率。我们为这个主方程引入了两个均场近似值。通过使用一阶和二阶统计矩对分布函数进行参数化,并随后将动力学投影到所得到的矩流形上,就可以确定性地计算出预期电荷和电流。与从分布函数中提取样本的动力学蒙特卡罗方法不同,这种均值场方法避免了任何随机因素。对均值场近似和已有的动力学蒙特卡洛模拟结果进行比较,结果表明两者的精确度都很高。我们的分析还显示,从一阶近似过渡到二阶近似能显著提高精确度。此外,我们还利用欧拉时间积分方案证明了我们的方法适用于随时间变化的模拟。
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引用次数: 0
Dynamics of waste proteins in brain tissue: Numerical insights into Alzheimer's risk factors 脑组织中废弃蛋白质的动态变化:用数字洞察阿尔茨海默氏症的风险因素
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-03 DOI: 10.1103/physreve.110.034401
Lily Watkins, Saikat Mukherjee, Jeffrey Tithof
Over the past few decades, research has indicated that the buildup of waste proteins, like amyloid-β (Aβ), in the brain's interstitial spaces is linked to neurodegenerative diseases like Alzheimer's, but the details of how such proteins are removed from the brain are not well understood. We have developed a numerical model to investigate the aggregation and clearance mechanisms of Aβ in the interstitial spaces of the brain. The model describes the volume-averaged transport of Aβ in a segment of the brain interstitium modeled as a porous medium, oriented between the perivascular space (fluid-filled channel surrounding a blood vessel) of a penetrating arteriole and that of a venule. Our numerical approach solves N coupled advection-diffusion-aggregation equations that model the production, aggregation, fragmentation, and clearance of N species of Aβ. We simulate N=50 species to investigate the oligomer-size dependence of clearance and aggregation. We introduce a timescale plot that helps predict Aβ buildup for different neurological conditions. We show that a sudden increase in monomer concentration, as occurs in conditions like traumatic brain injury, leads to significant plaque formation, which can qualitatively be predicted using the timescale plot. Our results also indicate that impaired protein clearance (as occurs with aging) and fragmentation are both mechanisms that sustain large intermediate oligomer concentrations. Our results provide novel insight into several known risk factors for Alzheimer's disease and cognitive decline, and we introduce a unique framing of Aβ dynamics as a competition between different timescales associated with production rates, aggregation rates, and clearance conditions.
过去几十年的研究表明,大脑间隙中淀粉样蛋白-β(Aβ)等废弃蛋白质的堆积与阿尔茨海默氏症等神经退行性疾病有关,但人们对如何从大脑中清除这些蛋白质的细节还不甚了解。我们建立了一个数值模型来研究 Aβ 在大脑间隙中的聚集和清除机制。该模型描述了 Aβ 在一段被模拟为多孔介质的脑间质中的体积平均传输,该段脑间质位于穿支动脉的血管周围空间(血管周围充满液体的通道)和静脉的血管周围空间之间。我们的数值方法求解了 N 个耦合平流-扩散-聚集方程,模拟了 N 种 Aβ 的生成、聚集、破碎和清除。我们模拟了 N=50 个物种,以研究清除和聚集的低聚物大小依赖性。我们引入了一个时间刻度图,有助于预测不同神经状况下的 Aβ 积累情况。我们发现,单体浓度的突然增加(如在脑外伤等情况下)会导致大量斑块的形成,而这可以通过时标图进行定性预测。我们的研究结果还表明,蛋白质清除能力受损(如衰老)和碎裂都是维持大量中间寡聚体浓度的机制。我们的研究结果为阿尔茨海默病和认知能力衰退的几个已知风险因素提供了新的见解,并将 Aβ 动态的独特框架描述为与生成率、聚集率和清除条件相关的不同时标之间的竞争。
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引用次数: 0
Ionic current blockade in a nanopore due to an ellipsoidal particle 椭圆形颗粒导致的纳米孔离子流阻塞
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-03 DOI: 10.1103/physreve.110.034403
Dmitriy V. Melnikov, Nelson R. Barker, Maria E. Gracheva
Nanopores in solid-state membranes have been used to detect, identify, filter, and characterize nanoparticles and biological molecules. In this work, we simulate an ionic flow through a nanopore while an ellipsoidal nanoparticle translocates through a pore. We numerically solve the Poisson-Nernst-Planck equations to obtain the ionic current values for different aspect ratios, sizes, and orientations of a translocating particle. By extending the existing theoretical model for the ionic current in the nanopore to the particles of ellipsoidal shape, we propose semiempirical fitting formulas which describe our computed data within 5% accuracy. We also demonstrate how the derived formulas can be used to identify the dimensions of nanoparticles from the available experimental data which may have useful applications in bionanotechnology.
固态膜中的纳米孔已被用于检测、识别、过滤和表征纳米粒子和生物分子。在这项研究中,我们模拟了椭圆形纳米粒子通过纳米孔时的离子流动。我们通过数值求解泊松-奈恩斯特-普朗克方程,得到了不同长径比、大小和方向的转运粒子的离子电流值。通过将纳米孔道中离子电流的现有理论模型扩展到椭圆形粒子,我们提出了半经验拟合公式,该公式对计算数据的描述精度在 5%以内。我们还演示了如何利用推导出的公式从现有的实验数据中确定纳米粒子的尺寸,这可能会在仿生技术中得到有用的应用。
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引用次数: 0
Efficiency bounds for bipartite information-thermodynamic systems 二方信息热动力系统的效率边界
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-03 DOI: 10.1103/physreve.110.034102
Shihao Xia, Shuanglong Han, Ousi Pan, Yuzhuo Pan, Jincan Chen, Shanhe Su
In this paper, we introduce an approach to derive a lower bound for the entropy production rate of a subsystem by utilizing the Cauchy-Schwarz inequality. It extends to establishing comprehensive upper and lower bounds for the efficiency of two subsystems. These bounds are applicable to a wide range of Markovian stochastic processes, which enhances the accuracy in depicting the range of energy conversion efficiency between subsystems. Empirical validation is conducted using a two-quantum-dot system model, which serves to confirm the effectiveness of our inequality in refining the boundaries of efficiency.
本文介绍了一种利用考希-施瓦茨不等式推导子系统熵产生率下限的方法。它扩展到为两个子系统的效率建立全面的上界和下界。这些界限适用于多种马尔可夫随机过程,从而提高了描述子系统间能量转换效率范围的准确性。我们使用双量子点系统模型进行了经验验证,证实了我们的不等式在完善效率边界方面的有效性。
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引用次数: 0
Sum rule for fluctuations of work 工作波动总和规则
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-03 DOI: 10.1103/physreve.110.034108
Hyogeon Park, Yong Woon Kim, Juyeon Yi
We study the fluctuations of work caused by applying cyclic perturbations and obtain an exact sum rule satisfied by the moments of work for a broad class of quantum stationary ensembles. In the case of the canonical ensemble, the sum rule reproduces the Jarzynski equality. The sum rule can also be simplified into a linear relationship between the work average and the second moment of work, which we numerically confirm via an exact diagonalization of a spin model system.
我们研究了周期性扰动引起的功的波动,并获得了一大类量子静态集合功矩满足的精确总和规则。在典型集合的情况下,和规则再现了 Jarzynski 等式。我们通过自旋模型系统的精确对角化,从数值上证实了这一点。
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引用次数: 0
Otto cycles with a quantum planar rotor 带有量子平面转子的奥托循环
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-03 DOI: 10.1103/physreve.110.034109
Michael Gaida, Stefan Nimmrichter
We present two realizations of an Otto cycle with a quantum planar rotor as the working medium controlled by means of external fields. By comparing the quantum and the classical description of the working medium, we single out genuine quantum effects with regard to the performance and the engine and refrigerator modes of the Otto cycle. The first example is a rotating electric dipole subjected to a controlled electric field, equivalent to a quantum pendulum. Here we find a systematic disadvantage of the quantum rotor compared to its classical counterpart. In contrast, a genuine quantum advantage can be observed with a charged rotor generating a magnetic moment that is subjected to a controlled magnetic field. We prove that the classical rotor is inoperable as a working medium for any choice of parameters, whereas the quantum rotor supports an engine and a refrigerator mode, exploiting the quantum statistics during the cold strokes of the cycle.
我们介绍了两个以量子平面转子为工作介质、通过外部场控制的奥托循环的实现。通过比较工作介质的量子描述和经典描述,我们找出了与奥托循环的性能、发动机和冰箱模式有关的真正量子效应。第一个例子是受控电场作用的旋转偶极子,相当于量子摆。在这里,我们发现量子转子与经典转子相比存在系统性劣势。与此相反,在一个产生磁矩的带电转子受控磁场的作用下,我们可以观察到真正的量子优势。我们证明,无论选择何种参数,经典转子都无法用作工作介质,而量子转子则支持发动机和制冷模式,在循环的冷冲程中利用量子统计量。
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引用次数: 0
How the zebra got its stripes: Curvature-dependent diffusion orients Turing patterns on three-dimensional surfaces 斑马的条纹是如何形成的?依赖曲率的扩散使图灵图案在三维表面上定向
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-03 DOI: 10.1103/physreve.110.034402
Michael F. Staddon
Many animals have patterned fur, feathers, or scales, such as the stripes of a zebra. Turing models, or reaction-diffusion systems, are a class of mathematical models of interacting species that have been successfully used to generate animal-like patterns for many species. When diffusion of the inhibitor is high enough relative to the activator, a diffusion-driven instability can spontaneously form patterns. However, it is not just the type of pattern but also the orientation that matters, and it remains unclear how patterns are oriented in practice. Here, we propose a mechanism by which the curvature of the surface influences the rate of diffusion, and can recapture the correct orientation of stripes on models of a zebra and of a cat in numerical simulations. Previous work has shown how anisotropic diffusion can give stripe forming reaction-diffusion systems a bias in orientation. From the observation that zebra stripes run around the direction of highest curvature, that is around the torso and legs, we apply this result by modifying the anisotropic diffusion rates based on the local curvature. These results show how local geometry can influence the reaction dynamics to give robust, global-scale patterns. Overall, this model proposes a coupling between the system geometry and reaction-diffusion dynamics that can give global control over the patterning by using only local curvature information. Such a model can give shape and positioning information in animal development without the need for spatially dependent morphogen gradients.
许多动物的皮毛、羽毛或鳞片上都有图案,如斑马的条纹。图灵模型或反应-扩散系统是一类相互作用物种的数学模型,已被成功用于为许多物种生成类似动物的图案。当抑制剂相对于激活剂的扩散量足够大时,扩散驱动的不稳定性就会自发形成图案。然而,重要的不仅是图案的类型,还有图案的方向,而图案在实践中是如何定向的仍不清楚。在这里,我们提出了一种表面曲率影响扩散速度的机制,并能在数值模拟中重现斑马和猫模型上条纹的正确方向。以前的研究表明,各向异性的扩散如何使条纹形成的反应-扩散系统在方向上产生偏差。根据观察到的斑马条纹围绕曲率最大的方向(即围绕躯干和腿部)运行,我们根据局部曲率修改了各向异性扩散率,从而应用了这一结果。这些结果表明了局部几何如何影响反应动力学,从而产生稳健的全局模式。总之,该模型提出了系统几何与反应-扩散动力学之间的耦合,只需利用局部曲率信息就能对图案进行全局控制。这种模型可以在动物发育过程中提供形状和定位信息,而无需依赖空间形态发生梯度。
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引用次数: 0
Engineering ratchet-based particle separation via extended shortcuts to isothermality 通过扩展等温捷径实现基于棘轮的粒子分离工程
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-03 DOI: 10.1103/physreve.110.034105
Xiu-Hua Zhao, Z. C. Tu, Yu-Han Ma
Microscopic particle separation plays a vital role in various scientific and industrial domains. Conventional separation methods relying on external forces or physical barriers inherently exhibit limitations in terms of efficiency, selectivity, and adaptability across diverse particle types. To overcome these limitations, researchers are constantly exploring new separation approaches, among which ratchet-based separation is a noteworthy method. However, in contrast to the extensive numerical studies and experimental investigations on ratchet separation, its theoretical exploration appears weak, particularly lacking in the analysis of energy consumption involved in the separation processes. The latter is of significant importance for achieving energetically efficient separation. In this paper, we propose a nonequilibrium thermodynamic approach, extending the concept of shortcuts to isothermality, to realize controllable separation of overdamped Brownian particles with low energy cost. By utilizing a designed ratchet potential with temporal period <math xmlns="http://www.w3.org/1998/Math/MathML"><mi>τ</mi></math>, we find in the slow-driving regime that the average particle velocity <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow><msub><mover accent="true"><mi>v</mi><mo>¯</mo></mover><mi>s</mi></msub><mo>∝</mo><mrow><mo>(</mo><mn>1</mn><mo>−</mo><mi>D</mi><mo>/</mo><msup><mi>D</mi><mo>*</mo></msup><mo>)</mo></mrow><msup><mi>τ</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math>, indicating that particles with different diffusion coefficients <math xmlns="http://www.w3.org/1998/Math/MathML"><mi>D</mi></math> can be guided to move in distinct directions with a preset <math xmlns="http://www.w3.org/1998/Math/MathML"><msup><mi>D</mi><mo>*</mo></msup></math>. It is revealed that an inevitable portion of the energy cost in separation depends on the driving dynamics of the ratchet, with an achievable lower bound <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow><msubsup><mi>W</mi><mrow><mi>ex</mi></mrow><mrow><mo>(</mo><mi>min</mi><mo>)</mo></mrow></msubsup><mo>∝</mo><msup><mi mathvariant="script">L</mi><mn>2</mn></msup><mrow><mo>|</mo><msub><mover accent="true"><mi>v</mi><mo>¯</mo></mover><mi>s</mi></msub><mo>|</mo></mrow></mrow></math>. Here, <math xmlns="http://www.w3.org/1998/Math/MathML"><mi mathvariant="script">L</mi></math> is the thermodynamic length of the driving loop in the parametric space. With a sawtooth potential, we numerically test the theoretical findings and illustrate the optimal separation protocol associated with <math xmlns="http://www.w3.org/1998/Math/MathML"><msubsup><mi>W</mi><mrow><mi>ex</mi></mrow><mrow><mo>(</mo><mi>min</mi><mo>)</mo></mrow></msubsup></math>. Finally, for practical considerations, we compare our approach with the conventional ratchets in terms of separation velocity and energy consumption. The scalability of the current framework for separating various particles in two-dimensional space is al
微观粒子分离在各种科学和工业领域发挥着至关重要的作用。传统的分离方法依赖于外力或物理屏障,在效率、选择性和对不同颗粒类型的适应性等方面存在固有的局限性。为了克服这些局限性,研究人员不断探索新的分离方法,其中基于棘轮的分离方法值得关注。然而,与棘轮分离的大量数值研究和实验调查相比,其理论探索显得薄弱,尤其缺乏对分离过程中能量消耗的分析。后者对于实现高能效分离具有重要意义。在本文中,我们提出了一种非平衡热力学方法,将捷径的概念扩展到等温性,从而以较低的能量成本实现过阻尼布朗粒子的可控分离。通过利用设计的具有时间周期τ的棘轮势,我们发现在慢速驱动状态下,粒子的平均速度v¯s∝(1-D/D*)τ-1,这表明具有不同扩散系数D的粒子可以在预设D*的引导下向不同的方向运动。研究表明,分离过程中不可避免的一部分能量成本取决于棘轮的驱动动力学,可实现的下限为 Wex(min)∝L2|v¯s|。这里,L 是参数空间中驱动环的热力学长度。利用锯齿势,我们对理论结论进行了数值检验,并说明了与 Wex(min) 相关的最佳分离协议。最后,出于实际考虑,我们将我们的方法与传统的棘轮方法在分离速度和能耗方面进行了比较。我们还展示了当前框架在二维空间中分离各种粒子的可扩展性。本文填补了热力学过程控制与颗粒分离之间的空白,为基于棘轮的颗粒分离中的进一步热力学优化铺平了道路。
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引用次数: 0
Desensitization to commodity price fluctuations by product characteristics 根据产品特性对商品价格波动脱敏
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-03 DOI: 10.1103/physreve.110.034106
Keiji Sakakibara, Daniel M. Packwood
Little is known about how commodity price fluctuations transmit to the prices of products. In this paper we present a price dynamics model for a product which is in competition with a commodity. The price of the commodity is treated as a stochastic process. Commodity price fluctuations are transmitted to the product price through a demand function which is obtained by aggregating the choices of a consumer population. Importantly, these consumers make their choices on the basis of a utility function which includes a term relating to product characteristics. Numerical simulations show that improved product characteristics tend to suppress the transmission of commodity price fluctuations. We apply our model to a realistic case of monolayer platinum (a product) in competition with platinum metal (a commodity) for adoption by consumers as a catalyst material. While monolayer platinum shows only a minor improvement in catalytic turnover rates for oxygen reduction, the resulting product characteristic improvement is sufficient to effectively eliminate product price fluctuations, at least for the consumer population regime considered here.
人们对商品价格波动如何传导至产品价格知之甚少。在本文中,我们提出了一个与商品竞争的产品价格动态模型。商品价格被视为一个随机过程。商品价格波动通过需求函数传导至产品价格,而需求函数是通过汇总消费者群体的选择而得到的。重要的是,这些消费者是根据效用函数做出选择的,而效用函数中包含一个与产品特性相关的项。数值模拟显示,改进产品特性往往会抑制商品价格波动的传播。我们将模型应用于单层铂(一种产品)与金属铂(一种商品)作为催化剂材料与消费者竞争的现实案例中。虽然单层铂在氧气还原的催化转化率方面仅有微小的改善,但由此带来的产品特性改善足以有效消除产品价格波动,至少在这里考虑的消费者群体制度中是如此。
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引用次数: 0
Exact solutions for a coherent phenomenon of condensation in conservative Hamiltonian systems 保守哈密顿系统中凝结现象一致性的精确解
IF 2.4 3区 物理与天体物理 Q1 Mathematics Pub Date : 2024-09-03 DOI: 10.1103/physreve.110.034107
Anxo Biasi
While it is known that Hamiltonian systems may undergo a phenomenon of condensation akin to Bose-Einstein condensation, not all the manifestations of this phenomenon have been uncovered yet. In this work, we present a novel form of condensation in conservative Hamiltonian systems that stands out due to its evolution through highly coherent states. The result is based on a deterministic approach to obtain exact explicit solutions representing the dynamical formation of condensates in finite time. We reveal a dual-cascade behavior during the process, featuring inverse and direct transfer of conserved quantities across the spectrum. The direct cascade yields the excitation of arbitrarily high modes in finite time, being associated with the formation of a small-scale coherent structure. We provide a fully analytic description of the processes involved.
众所周知,哈密顿系统可能会出现类似玻色-爱因斯坦凝聚的凝聚现象,但这种现象的所有表现形式尚未被发现。在这项工作中,我们提出了保守哈密顿系统中的一种新型凝结形式,它通过高度相干态的演化而脱颖而出。该成果基于一种确定性方法,以获得代表凝结物在有限时间内动态形成的精确显式解。我们揭示了这一过程中的双重级联行为,其特点是整个谱系中守恒量的反向和直接转移。直接级联会在有限时间内激发出任意高的模式,这与小尺度相干结构的形成有关。我们提供了对相关过程的完全解析描述。
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引用次数: 0
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Physical review. E
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