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Statistical analysis of proteins families: a network and random matrix approach 蛋白质家族的统计分析:网络和随机矩阵方法
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-10-07 DOI: 10.1140/epjb/s10051-024-00781-6
Rakhi Kumari, Pradeep Bhadola, Nivedita Deo

We present a novel method for analyzing the structural organization of protein families by integrating random matrix theory (RMT) and network theory with the physiochemical properties of amino acids and multiple sequence alignment. RMT distinguishes significant interactions between amino acids from background noise, pinpointing coevolving positions likely crucial for protein structure and function. This property-based approach captures both short and long-range correlations, unlike previous methods that treat amino acids as mere characters. The eigenvector components of eigenvalues outside the RMT bound deviate from typical RMT observations, offering critical system information. We quantify the information content of each eigenvector using an entropic estimate, showing that the smallest eigenvectors are highly localized and informative. These eigenvectors form clusters of biologically and structurally significant positions, validated by experiments. By creating networks of amino acid interactions for each property, we uncover key motifs and interactions. This method enhances our understanding of protein evolution, interactions, and potential targets to modulate enzymatic actions. We study two protein families Cadherin-4 and Betalactamase families which display two extreme characteristics one nearly random and the other very structured or organised.

通过将随机矩阵理论(RMT)和网络理论与氨基酸的理化特性和多序列比对相结合,我们提出了一种分析蛋白质家族结构组织的新方法。随机矩阵理论能将氨基酸之间的重要相互作用从背景噪声中区分出来,精确定位可能对蛋白质结构和功能至关重要的共同演化位置。这种基于属性的方法可以捕捉到短程和长程相关性,而不像以前的方法仅仅把氨基酸当作特征。RMT 界外特征值的特征向量成分偏离典型的 RMT 观察结果,提供了关键的系统信息。我们使用熵估算法量化了每个特征向量的信息含量,结果表明最小的特征向量具有高度的局部性和信息性。这些特征向量形成了具有生物和结构意义的位置群,并得到了实验的验证。通过为每种特性创建氨基酸相互作用网络,我们发现了关键的图案和相互作用。这种方法增强了我们对蛋白质进化、相互作用以及调节酶作用的潜在目标的理解。我们研究了两个蛋白质家族:Cadherin-4 和 Betalactamase 家族,这两个家族显示出两种极端特征,一种近乎随机,另一种则非常结构化或有组织。
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引用次数: 0
Effect of laser parameters on the structural properties of gadolinium oxide nanoparticles synthesis via pulsed laser ablation in liquid 激光参数对液态脉冲激光烧蚀合成氧化钆纳米粒子结构特性的影响
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-10-04 DOI: 10.1140/epjb/s10051-024-00783-4
Mayyadah H. Mohsin, Khawla S. Khashan, Ghassan M. Sulaiman

This study thoroughly investigates the characterization of cubic gadolinium oxide nanoparticles (c-Gd2O3NPs) synthesized via laser ablation and fragmentation in liquid, emphasizing the impact of laser fluence and wavelength on nanoparticle morphology. FESEM and HRTEM analyses reveal significant morphological variations, including the formation of nanotubes and nanoflakes, in response to different laser fluences. XRD analysis identifies distinct phases of c-Gd2O3NPs, with prominent reflections in the cubic phase and additional reflections in the monoclinic phase. Utilizing a second harmonic wavelength (532 nm) results in higher laser fluence compared to the fundamental wavelength (1064 nm), leading to more efficient ablation and fragmentation. This produces smaller, more uniform nanoparticles with enhanced optical properties, such as increased absorbance and transmittance. The 532 nm wavelength notably influences NPs size and shape, resulting in smaller particles with controlled size distribution and morphology. This modification leads to distinct absorbance and transmittance characteristics, often causing a blue shift in the absorption edge due to the quantum confinement effect, where the energy band gap increases as particle size decreases. These findings contribute to refining the synthesis process and enhancing the understanding of the mechanisms governing NP formation. This knowledge guides the synthesis procedure and harnesses tailored features of c-Gd2O3NPs for improved performance in various applications.

Graphical abstract

本研究深入研究了在液体中通过激光烧蚀和破碎合成的立方氧化钆纳米粒子(c-Gd2O3NPs)的特性,强调了激光能量和波长对纳米粒子形态的影响。FESEM 和 HRTEM 分析表明,在不同的激光通量下,纳米粒子的形态会发生显著变化,包括形成纳米管和纳米片。XRD 分析确定了 c-Gd2O3NPs 的不同物相,其中立方相有明显的反射,单斜相有额外的反射。与基本波长(1064 纳米)相比,使用二次谐波波长(532 纳米)可获得更高的激光能量,从而实现更有效的烧蚀和破碎。这样产生的纳米颗粒更小、更均匀,光学特性也更强,如吸收率和透射率都有所提高。532 纳米波长会显著影响 NPs 的大小和形状,从而产生具有可控大小分布和形态的更小颗粒。这种改变导致了不同的吸收和透射特性,由于量子束缚效应,吸收边缘通常会发生蓝移,即随着颗粒尺寸的减小,能带间隙也会增大。这些发现有助于完善合成过程,加深对 NP 形成机制的理解。这些知识指导了合成过程,并利用 c-Gd2O3NPs 的定制特性提高了其在各种应用中的性能。
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引用次数: 0
Phonon-drag thermopower in GaAs/AlGaAs quantum wells 砷化镓/砷化镓量子阱中的声子拖曳热功率
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-10-04 DOI: 10.1140/epjb/s10051-024-00790-5
M. M. Babayev, B. H. Mehdyev, Kh. B. Sultanova

Thermopower in a semiconductor quantum well with the modified Pöschl–Teller confining potential is calculated, taking into account the drag of electrons by phonons. Based on the obtained theoretical results, the temperature dependence of thermopower in a (text{GaAs}/{text{Al}}_{x}{text{Ga}}_{1-x}As) quantum well at low temperatures has been studied. Numerical calculations show that our theoretical results are in good agreement with experimental ones. This indicates that the modified Pöschl–Teller potential describes well the confinement potential in semiconductor quantum wells.

Graphical abstract

考虑到声子对电子的阻力,计算了具有修正波氏-泰勒约束势的半导体量子阱中的热功率。基于所获得的理论结果,研究了低温下 (text{GaAs}/{text{Al}}_{x}{text{Ga}}{1-x}As) 量子阱中热功率的温度依赖性。数值计算表明,我们的理论结果与实验结果非常吻合。这表明修正的波氏势很好地描述了半导体量子阱中的约束势。
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引用次数: 0
XY-VBS phase boundary for the square-lattice (J_1)-(J_2) XXZ model with the ring exchange 具有环交换的方晶格(J_1)-(J_2)XXZ 模型的 XY-VBS 相边界
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-10-03 DOI: 10.1140/epjb/s10051-024-00793-2
Yoshihiro Nishiyama

The square-lattice (J_1)-(J_2) XXZ model with the ring-exchange interaction K was investigated numerically. As for the hard-core-boson model with the nearest-neighbor hopping (J_1/2), namely, the (J_1)-K XY model, it has been reported that the ring exchange leads to a variety of exotic phases such as the valence-bond-solid (VBS) phase. In this paper, we extend the parameter space to investigate the phase boundary between the XY (superfluid) and VBS phases. A notable feature is that the phase boundary terminates at the fully frustrated point, (J_2/J_1 rightarrow 0.5^-). As a scaling parameter for the multi-criticality, the distance from the multi-critical point (delta (ge 0)) is introduced. To detect the phase transition, we employed the high-order fidelity susceptibility (chi ^{(3)}_F), which is readily evaluated via the exact-diagonalization scheme. As a demonstration, for a fixed value of (delta ), the XY-VBS criticality was analyzed by the probe (chi ^{(3)}_F). Thereby, with properly scaling (delta ), the (chi ^{(3)}_F) data were cast into the crossover-scaling formula to determine the multi-criticality.

数值研究了具有环交换相互作用K的方晶格(J_1)-(J_2) XXZ模型。对于具有近邻跳变((J_1/2))的硬核玻色子模型,即(J_1)-K XY模型,有报道称环交换导致了多种奇异相,如价键固相(VBS)。在本文中,我们扩展了参数空间,研究了 XY(超流体)和 VBS 相之间的相界。一个显著特点是相边界终止于完全沮散点,即(J_2/J_1 rightarrow 0.5^-)。作为多临界点的缩放参数,我们引入了与多临界点的距离(delta (ge 0))。为了检测相变,我们采用了高阶保真易感性(chi ^{(3)}_F),它可以通过精确对角化方案轻松评估。作为演示,在 (delta ) 的固定值下,XY-VBS 临界性是通过探针 (chi ^{(3)}_F) 分析出来的。因此,通过适当缩放 (delta ),(chi ^{(3)}_F)数据被投射到交叉缩放公式中以确定多临界度。
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引用次数: 0
Generating in-store customer journeys from scratch with GPT architectures 利用 GPT 架构从零开始生成店内顾客旅程
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-09-26 DOI: 10.1140/epjb/s10051-024-00778-1
Taizo Horikomi, Takayuki Mizuno

We propose a method that can generate customer trajectories and purchasing behaviors in retail stores simultaneously using Transformer-based deep learning structure. Utilizing customer trajectory data, layout diagrams, and retail scanner data obtained from a retail store, we trained a GPT-2 architecture from scratch to generate indoor trajectories and purchase actions. Additionally, we explored the effectiveness of fine-tuning the pre-trained model with data from another store. Results demonstrate that our method reproduces in-store trajectories and purchase behaviors more accurately than LSTM and SVM models, with fine-tuning significantly reducing the required training data.

我们提出了一种方法,利用基于变换器的深度学习结构,可以同时生成零售店内的顾客轨迹和购买行为。利用从零售店获得的顾客轨迹数据、布局图和零售扫描仪数据,我们从头开始训练了一个 GPT-2 架构,以生成室内轨迹和购买行为。此外,我们还利用另一家商店的数据探索了微调预训练模型的有效性。结果表明,与 LSTM 和 SVM 模型相比,我们的方法能更准确地再现店内轨迹和购买行为,而微调则大大减少了所需的训练数据。
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引用次数: 0
Research on rumor propagation and rumor refutation strategies in complex network environment 复杂网络环境下的谣言传播与辟谣策略研究
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-09-23 DOI: 10.1140/epjb/s10051-024-00782-5
Guanghui Yan, Jie Tang, Huayan Pei, Wenwen Chang

With the popularity of social media, the speed and scale of information dissemination has increased exponentially, among which rumors have become a prominent issue that arouses public concern. Due to the lack of comprehensive consideration of population flow, propagation mechanisms, and effective rumor refutation strategies, as well as related dynamical analysis in traditional models, we propose an extended ISR rumor spreading model based on the traditional SIR (Susceptible, Infected, Recovered) model. The average field equation is established by introducing the flow of population, trust and suspicion mechanism and two rumor-refuting strategies, and the basic reproduction number of homogeneous and heterogeneous networks and the stability of the rumor-free equilibrium point are analyzed. Finally, our experimental simulation shows that the trust mechanism increases the speed and scale of the spread of rumors in the network, while the suspicion mechanism inhibits the spread of rumors and gradually reduces the spread scale. In addition, the dual rumor refutation strategy has a good inhibition effect on the spread of rumors, especially the direct rumor refutation by the disseminator, and has been verified in different models. These findings enhance our understanding of rumor dynamics and suggest strategies for mitigating misinformation in social networks.

随着社交媒体的普及,信息传播的速度和规模呈指数级增长,其中谣言已成为公众关注的突出问题。由于传统模型缺乏对人口流动、传播机制和有效辟谣策略的综合考虑以及相关的动力学分析,我们在传统 SIR(Susceptible、Infected、Recovered)模型的基础上提出了一种扩展的 ISR 谣言传播模型。通过引入人口流动、信任和怀疑机制以及两种辟谣策略,建立了平均场方程,并分析了同质和异质网络的基本繁殖数以及无谣言平衡点的稳定性。最后,我们的实验模拟表明,信任机制提高了谣言在网络中的传播速度和规模,而怀疑机制则抑制了谣言的传播并逐渐缩小了传播规模。此外,双重辟谣策略对谣言传播也有很好的抑制作用,尤其是传播者直接辟谣,并在不同的模型中得到了验证。这些发现加深了我们对谣言动态的理解,并提出了减少社交网络中错误信息的策略。
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引用次数: 0
Unraveling oscillations at ferro(para)magnetic and non-collinear antiferromagnetic interfaces 铁(对位)磁性和非共轭反铁磁性界面的振荡解析
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-09-22 DOI: 10.1140/epjb/s10051-024-00789-y
Thiago Ferro, Luana Hildever, André José, José Holanda

Here, we show that the ferro(para)magnetic and non-collinear antiferromagnetic interfaces contribute to oscillating signals observed in the magnetoresistance. We associate the effect with the fact that the spins on the surface of IrMn(_3) produce instability in the surface magnetoresistance of the material, which is sensitive to the magnetic field. We carried out experiments using bilayers of IrMn(_3) under permalloy (Py) and IrMn(_3) under platinum (Pt). The oscillations were intensely evident at the Py/IrMn(_3) interface and less explicit at the Pt/IrMn(_3) interface. We carried out the experiments using pulsed current, with a square pulse width of 1 (mu )s and amplitudes of (I_{AC}) = 20 (mu )A to 20 mA. The oscillating signals are proportional to the crystallographic direction of the material, the ferromagnetism of the material adjacent to IrMn(_3), and sensitive to the amplitude of the pulsed current. We believe that observation is a way of transmitting encoded information through magnetoresistance.

在这里,我们表明铁(对位)磁性和非共轭反铁磁性界面有助于在磁阻中观察到振荡信号。我们将这种效应与 IrMn(_3)表面的自旋在材料表面磁阻中产生不稳定性这一事实联系起来,后者对磁场很敏感。我们使用过合金(Py)下的 IrMn(_3)双层膜和铂(Pt)下的 IrMn(_3)双层膜进行了实验。振荡在 Py/IrMn(_3) 界面上非常明显,而在 Pt/IrMn(_3) 界面上则不太明显。我们使用脉冲电流进行实验,方形脉冲宽度为 1 (mu )s,振幅为 (I_{AC}) = 20 (mu )A 至 20 mA。振荡信号与材料的晶体学方向、与 IrMn(_3) 相邻材料的铁磁性成正比,并对脉冲电流的振幅敏感。我们认为,观察是通过磁阻传输编码信息的一种方式。
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引用次数: 0
First-principles calculations to investigate Li segregation to Al2CuMg (001)/Al (021) interface in Al–Cu–Li–Mg alloys 通过第一性原理计算研究铝-铜-锂-镁合金中锂离子偏析到铝-铜-镁(001)/铝(021)界面的情况
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-09-20 DOI: 10.1140/epjb/s10051-024-00779-0
Jian-Gang Yao, Deng-Feng Yin, Ming-Chun Zhao, Yong Jiang

In Al–Cu–Li–Mg alloys, Li not only imposes the effects on the precipitation of T1, δ′, θ′, S et al., but also segregates to the S (Al2CuMg)/Al interface to stabilize the S precipitates. However, such segregation behavior could not be characterized experimentally at the atomic degree due to the low mass of Li. Also, the fine structure of S/Al interface is not yet clear. This work applied first-principles calculations to study these issues. The numerical values of surface energies for three non-stoichiometric surfaces (Al-1, Al-2, and CuMg terminations) of Al2CuMg (001) surface were calculated as ~ 1.3 J/m2 using a special method. The lowest energy of Al2CuMg (001)/Al (021) structure was obtained based on the calculation of energies and interface separated work. The segregation of Li at Al2CuMg (001)/Al (021) interface was clarified: (i) Li substituted not only one Al atom, but also all the Al atoms of the ‘3’ layer rather than the ‘1’or ‘2’ layer of the Al matrix side at the interface, (ii) Li that substituted Al atoms of the Al matrix side preferred to play on the role of Mg in Al2CuMg, trying to expand Al2CuMg bulk to maintain the interface stability, (iii) Li segregation is helpful to improve interface strength. This work provides a considerable insight for Li segregation to Al2CuMg (001)/Al (021) interface in Al–Cu–Li–Mg alloys.

Graphical Abstract

在铝-铜-锂-镁合金中,锂不仅会对 T1、δ′、θ′、S 等的析出产生影响,还会向 S(Al2CuMg)/Al 界面偏析,以稳定 S 沉淀。然而,由于锂的质量较低,这种偏析行为无法在原子程度上进行实验表征。此外,S/Al界面的精细结构也尚不清楚。这项研究应用第一原理计算来研究这些问题。通过一种特殊的方法计算出了 Al2CuMg (001) 表面的三个非化学计量表面(Al-1、Al-2 和 CuMg 端面)的表面能数值为 ~ 1.3 J/m2。根据能量和界面分离功的计算,得到了 Al2CuMg (001)/Al (021) 结构的最低能量。澄清了锂在 Al2CuMg (001)/Al (021) 界面的偏析:(i)锂不仅取代了一个铝原子,而且取代了界面上铝基体侧 "3 "层而不是 "1 "层或 "2 "层的所有铝原子;(ii)取代了铝基体侧铝原子的锂更倾向于在 Al2CuMg 中扮演镁的角色,试图扩大 Al2CuMg 体积以保持界面稳定性;(iii)锂偏析有助于提高界面强度。这项工作为 Al-Cu-Li-Mg 合金中 Al2CuMg (001)/Al (021) 界面的锂偏析提供了重要的启示。
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引用次数: 0
Charge accumulation and potential difference generation in ion adsorbing cells 离子吸附电池中的电荷积累和电位差生成
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-09-18 DOI: 10.1140/epjb/s10051-024-00775-4
Giovanni Barbero, Luiz R. Evangelista, Ervin K. Lenzi, Antonio M. Scarfone

We analyze charge and field equilibrium distributions in an insulating medium with ions confined by two flat adsorbing–desorbing electrodes without an external electric field. The equilibrium charge density profile of the sample is determined by considering the accumulation of mobile charges at the surface, which generates a surface electric potential. Charging dynamics are explored using a kinetic balance equation, resulting in a time-dependent net charge surface and an inhomogeneous Volterra integral equation of the second kind, and determining the surface electric potential in the half-space approximation. The results show a non-monotonic time dependence for the surface electric potential due to adsorption–desorption processes. The analysis is extended to a finite sample and reveals the presence of a maximum in the time behavior of difference of potential when only one type of ion is selectively adsorbed. The trend is instead monotonic when one electrode only adsorbs positive, and the other one adsorbs only negative ions. This approach may be used as a convenient theoretical tool for further investigation of charge accumulation on the surfaces of electrolytic cells.

摘要 我们分析了在没有外部电场的情况下,离子被两个平面吸附-解吸电极限制的绝缘介质中的电荷和电场平衡分布。样品的平衡电荷密度曲线是通过考虑移动电荷在表面的积累而确定的,移动电荷的积累会产生表面电动势。使用动力学平衡方程探索了电荷动力学,得出了随时间变化的净电荷表面和非均质 Volterra 第二类积分方程,并确定了半空间近似的表面电动势。结果表明,由于吸附-解吸过程,表面电动势具有非单调时间依赖性。分析扩展到有限样品,发现当只有一种离子被选择性吸附时,电势差的时间行为存在最大值。相反,当一个电极只吸附正离子,而另一个电极只吸附负离子时,电势差的趋势是单调的。这种方法可作为一种方便的理论工具,用于进一步研究电解槽表面的电荷积累。
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引用次数: 0
Orbital antiferromagnetic currents in a frustrated fermionic ladder 受挫费米梯中的轨道反铁磁电流
IF 1.6 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Pub Date : 2024-09-18 DOI: 10.1140/epjb/s10051-024-00777-2
Shota Garuchava, G. I. Japaridze, A. A. Nersesyan

We consider a spinless t-(t') ionic Hubbard chain at 1/2 filling and large hopping ratio (t'/t). In this limit, the model adequately maps onto a weakly coupled triangular ladder with a potential interchain bias. The low-energy properties of the system are formed due to the interplay of geometrical frustration, correlations and charge imbalance. We derive the effective field-theoretical model to study universal properties of the model in the scaling limit. We show that at full dynamical frustration, the ground state of the ladder represents a repulsive version of the Luther–Emery liquid with dominant orbital antiferromagnetic correlations exhibiting the slowest power law decay in the ground state. Pairing correlations also display algebraic order but are subdominant. At an incomplete dynamical frustration, a finite commensurability gap is dynamically generated, and the fluctuating OAF transforms to a long-range ordered state with a spontaneously broken time-reversal symmetry. The mass gap in the spectrum of relative density fluctuations gets suppressed upon increasing the potential bias.

Abstract We consider a spinless t-(t') ionic Hubbard chain at 1/2 filling and large hopping ratio (t'/t)。在此极限下,模型充分映射到一个具有潜在链间偏置的弱耦合三角梯上。该系统的低能特性是由于几何挫折、相关性和电荷不平衡的相互作用而形成的。我们推导了有效场论模型,以研究该模型在缩放极限下的普遍特性。我们的研究表明,在完全动力学沮度下,阶梯的基态代表了卢瑟-埃默里液体的排斥版本,其主导轨道反铁磁相关性在基态中表现出最慢的幂律衰减。配对相关性也显示出代数阶,但处于次主导地位。在不完全动力学沮度下,会动态地产生一个有限的可比性间隙,波动的 OAF 会转变为一个具有自发破坏的时间反向对称性的长程有序态。相对密度波动谱中的质量间隙在增加势偏压时得到抑制。
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引用次数: 0
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The European Physical Journal B
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