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Topical Issue "Dynamics of Systems on the Nanoscale (2021)". Editorial 专题问题“纳米级系统动力学(2021)”。编辑
Pub Date : 2023-09-05 DOI: arxiv-2309.02312
Alexey V. Verkhovtsev, Vincenzo Guidi, Nigel J. Mason, Andrey V. Solov'yov
Exploration of the structure formation and dynamics of animate and inanimatematter on the nanometer scale is a highly interdisciplinary field of rapidlyemerging research. It is relevant for various molecular and nanoscale systemsof different origins and compositions and concerns numerous phenomenaoriginating from physics, chemistry, biology, and materials science. Thistopical issue presents a collection of research papers devoted to differentaspects of the Dynamics of Systems on the Nanoscale. Some of the contributionsdiscuss specific applications of the research results in several modern andemerging technologies, such as controlled nanofabrication with charged particlebeams or the design and practical realization of novel gamma-ray crystal-basedlight sources. Most works presented in this topical issue were reported at thejoint Sixth International Conference "Dynamics of Systems on the Nanoscale" andthe tenth International Symposium "Atomic Cluster Collisions" (DySoN-ISACC2021), which were held in Santa Margherita Ligure, Italy, in October 2021.
在纳米尺度上探索有生命和无生命物质的结构形成和动力学是一个高度跨学科的新兴研究领域。它与各种不同起源和组成的分子和纳米级系统有关,并涉及来自物理、化学、生物和材料科学的许多现象。本专题提出了一组研究论文,致力于纳米尺度上系统动力学的不同方面。一些贡献讨论了研究成果在一些现代和新兴技术中的具体应用,如带电粒子束控制纳米制造或新型伽玛射线晶体光源的设计和实际实现。在这个主题问题上提出的大多数工作都在2021年10月在意大利Santa Margherita Ligure举行的第六届“纳米尺度系统动力学”国际会议和第十届“原子团簇碰撞”国际研讨会(DySoN-ISACC2021)上进行了报道。
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引用次数: 0
Molecular dynamics simulation of nanofilament breakage in neuromorphic nanoparticle networks 神经形态纳米颗粒网络中纳米丝断裂的分子动力学模拟
Pub Date : 2023-09-05 DOI: arxiv-2309.02282
Wenkai Wu, Theodoros Pavloudis, Alexey V. Verkhovtsev, Andrey V. Solov'yov, Richard E. Palmer
Neuromorphic computing systems may be the future of computing andcluster-based networks are a promising architecture for the realization ofthese systems. The creation and dissolution of synapses between the clustersare of great importance for their function. In this work, we model the thermalbreakage of a gold nanofilament located between two gold nanoparticles viamolecular dynamics simulations to study on the mechanisms of neuromorphicnanoparticle-based devices. We employ simulations of Au nanowires of differentlengths ($2-8$ nm), widths ($0.4-0.8$ nm) and shapes connecting two Au$_{1415}$nanoparticles (NPs) and monitor the evolution of the system via a detailedstructural identification analysis. We found that atoms of the nanofilamentgradually aggregate towards the clusters, causing the middle of the wire togradually thin and then break. Most of the system remains crystalline duringthis process but the center is molten. The terminal NPs increase the meltingpoint of the NWs by fixing the middle wire and act as recrystallization areas.We report a strong dependence on the width of the NWs, but also their lengthand structure. These results may serve as guidelines for the realization ofcluster-based neuromorphic computing systems.
神经形态计算系统可能是计算的未来,而基于集群的网络是实现这些系统的一个很有前途的体系结构。神经元簇间突触的产生和分解对它们的功能至关重要。在这项工作中,我们通过分子动力学模拟了位于两个金纳米颗粒之间的金纳米丝的热断裂,以研究基于神经形态纳米颗粒的器件的机制。我们采用不同长度($2-8$ nm)、宽度($0.4-0.8$ nm)和连接两个Au${1415}$纳米粒子(NPs)的形状的Au纳米线进行模拟,并通过详细的结构识别分析来监测系统的演变。我们发现纳米丝的原子逐渐聚集在一起,导致金属丝的中间逐渐变细,然后断裂。在这个过程中,系统的大部分仍然是结晶的,但中心是熔融的。末端NPs通过固定中间导线提高NWs的熔点,并作为再结晶区。我们报告了NWs的宽度和它们的长度结构有很强的依赖性。这些结果可以为基于集群的神经形态计算系统的实现提供指导。
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引用次数: 0
Two-center resonant photoionization-excitation driven by combined intra- and interatomic electron correlations 由原子内和原子间电子关联驱动的双中心共振光离激发
Pub Date : 2023-09-03 DOI: arxiv-2309.01143
S. Kim, S. Steinhäuser, A. B. Voitkiv, C. Müller
Ionization-excitation of an atom induced by the absorption of a single photonin the presence of a neighbouring atom is studied. The latter is, first,resonantly photoexcited and, afterwards, transfers the excitation energyradiationlessly to the other atom, leading to its ionization with simultaneousexcitation. The process relies on the combined effects of interatomic andintraatomic electron correlations. Under suitable conditions, it can dominateby several orders of magnitude over direct photoionization-excitation and evenover direct photoionization. In addition, we briefly discuss another kind oftwo-center resonant photoionization with excitation where the ionization andresidual excitation in the final state are located at different atomic sites.
研究了在邻近原子存在的情况下,由单个光子的吸收引起的原子电离激发。后者首先被共振光激发,然后将激发能量无辐射地传递给另一个原子,导致其同时电离。这一过程依赖于原子间和原子内电子关联的综合效应。在适当的条件下,它可以比直接光电离激发甚至直接光电离强几个数量级。此外,我们还简要讨论了另一种带激发的双中心共振光离,其最终态的电离和残余激发位于不同的原子位置。
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引用次数: 0
Melting, bubble-like expansion and explosion of superheated plasmonic nanoparticles 过热等离子体纳米粒子的熔化、气泡状膨胀和爆炸
Pub Date : 2023-09-01 DOI: arxiv-2309.00433
Simon Dold, Thomas Reichenbach, Alessandro Colombo, Jakob Jordan, Ingo Barke, Patrick Behrens, Nils Bernhardt, Jonathan Correa, Stefan Düsterer, Benjamin Erk, Thomas Fennel, Linos Hecht, Andrea Heilrath, Robert Irsig, Norman Iwe, Patrice Kolb, Björn Kruse, Bruno Langbehn, Bastian Manschwetus, Philipp Marienhagen, Franklin Martinez, Karl-Heinz Meiwes Broer, Kevin Oldenburg, Christopher Passow, Christian Peltz, Mario Sauppe, Fabian Seel, Rico Mayro P. Tanyag, Rolf Treusch, Anatoli Ulmer, Saida Walz, Michael Moseler, Thomas Möller, Daniela Rupp, Bernd von Issendorff
We report on time-resolved coherent diffraction imaging of gas-phase silvernanoparticles, strongly heated via their plasmon resonance. The x-raydiffraction images reveal a broad range of phenomena for different excitationstrengths, from simple melting over strong cavitation to explosivedisintegration. Molecular dynamics simulations fully reproduce this behaviorand show that the heating induces rather similar trajectories through the phasediagram in all cases, with the very different outcomes being due only towhether and where the stability limit of the metastable superheated liquid iscrossed.
我们报道了气相银粒子的时间分辨相干衍射成像,通过它们的等离子体共振强烈加热。x射线衍射图像揭示了不同激发强度的广泛现象,从简单的熔化到强空化到爆炸解体。分子动力学模拟完全再现了这一行为,并表明加热在所有情况下通过相图诱导相当相似的轨迹,而非常不同的结果仅仅是由于亚稳过热液体的稳定性极限是否和在哪里被跨越。
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引用次数: 0
Nonadiabatic Laser-Induced Alignment Dynamics of Molecules on a Surface 非绝热激光诱导分子在表面上的排列动力学
Pub Date : 2023-08-29 DOI: arxiv-2308.15247
Lorenz Kranabetter, Henrik H. Kristensen, Areg Ghazaryan, Constant A. Schouder, Adam S. Chatterley, Paul Janssen, Frank Jensen, Robert E. Zillich, Mikhail Lemeshko, Henrik Stapelfeldt
We demonstrate that a sodium dimer, Na$_{2}$($1^3Sigma_{u}^+$), residing onthe surface of a helium nanodroplet, can be set into rotation by a nonresonant1.0 ps infrared laser pulse. The time-dependent degree of alignment measured,exhibits a periodic, gradually decreasing structure that deviates qualitativelyfrom that expected for gas phase dimers. Comparison to alignment dynamicscalculated from the time-dependent rotational Schr"{o}dinger equation showsthat the deviation is due to the alignment dependent interaction between thedimer and the droplet surface. This interaction confines the dimer to thetangential plane of the droplet surface at the point where it resides and isthe reason that the observed alignment dynamics is also well-described by a 2Dquantum rotor model.
我们证明了钠二聚体Na$_{2}$($1^3Sigma_{u}^+$)位于氦纳米液滴表面,可以通过非共振1.0 ps红外激光脉冲使其旋转。测量的随时间变化的对准度显示出周期性的,逐渐减少的结构,从定性上偏离气相二聚体的预期。与由时变旋转Schr o}dinger方程计算的准直动力学比较表明,偏差是由于二聚体与液滴表面之间的准直相关相互作用造成的。这种相互作用将二聚体限制在液滴表面的切向平面上,这是观察到的对准动力学也被2d量子转子模型很好地描述的原因。
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引用次数: 0
Laser Scheme for Doppler Cooling of the Hydroxyl Cation (OH$^+$) 羟基阳离子(OH$^+$)的激光多普勒冷却方案
Pub Date : 2023-08-28 DOI: arxiv-2308.14729
Niccolò Bigagli, Daniel W. Savin, Sebastian Will
We report on a cycling scheme for Doppler cooling of trapped OH$^+$ ionsusing transitions between the electronic ground state $X^3Sigma^-$ and thefirst excited triplet state $A^3Pi$. We have identified relevant transitionsfor photon cycling and repumping, have found that coupling into otherelectronic states is strongly suppressed, and have calculated the number ofphoton scatterings required to cool OH$^+$ to a temperature where Ramansideband cooling can take over. In contrast to the standard approach, wheremolecular ions are sympathetically cooled, our scheme does not requireco-trapping of another species and opens the door to the creation of puresamples of cold molecular ions with potential applications in quantuminformation, quantum chemistry, and astrochemistry. The laser cooling schemeidentified for OH$^+$ is efficient despite the absence of near-diagonalFranck-Condon factors, suggesting that broader classes of molecules andmolecular ions are amenable to laser cooling than commonly assumed.
我们报道了利用电子基态$X^3Sigma^-$和第一激发态$A^3Pi$之间的跃迁对捕获OH $^+$离子进行多普勒冷却的循环方案。我们已经确定了光子循环和重泵浦的相关转变,发现耦合到其他电子态被强烈抑制,并计算了将OH $^+$冷却到拉曼边带冷却可以控制的温度所需的光子散射数量。与标准方法相比,在标准方法中,分子离子被同情地冷却,我们的方案不需要捕获另一种物质,并为创造冷分子离子的纯样品打开了大门,在量子信息、量子化学和天体化学中具有潜在的应用。尽管缺乏近对角线弗兰克-康登因子,但为OH $^+$确定的激光冷却方案是有效的,这表明更广泛的分子和分子离子类别适合激光冷却,而不是通常认为的那样。
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引用次数: 0
Macroscopic distant magnon modes entanglement via a squeezed drive 通过压缩驱动器的宏观远距离磁振子模纠缠
Pub Date : 2023-08-25 DOI: arxiv-2308.13586
Kamran Ullah, Muhammad Tahir Naseem, Ozgur E. Mustecaplioglu
The generation of robust entanglement in quantum system arrays is a crucialaspect of realizing efficient quantum information processing. Recently, thefield of quantum magnonics has garnered significant attention as a promisingplatform for advancing in this direction. In our proposed scheme, we utilize aone-dimensional array of coupled cavities, with each cavity housing a singleyttrium iron garnet (YIG) sphere coupled to the cavity mode through magneticdipole interaction. To induce entanglement between YIGs, we employ a squeezedvacuum drive, providing the necessary nonlinearity. Our results demonstrate thesuccessful generation of bipartite and tripartite entanglement between distantmagnon modes across the entire array, all achieved through a single controldrive. Furthermore, the steady-state entanglement between magnon modes isrobust against magnon dissipation rates and environment temperature. Ourresults may find applications of cavity-magnon arrays in quantum informationprocessing and quantum communication systems.
量子系统阵列中鲁棒纠缠的产生是实现高效量子信息处理的一个关键方面。最近,量子磁振学领域作为一个有前途的平台在这个方向上取得了显著的进展。在我们提出的方案中,我们利用一维耦合腔阵列,每个腔容纳一个通过磁偶极子相互作用耦合到腔模式的单铁石榴石(YIG)球体。为了诱导ig之间的纠缠,我们采用了压缩真空驱动,提供了必要的非线性。我们的研究结果证明了在整个阵列中远程磁振子模式之间成功地产生了二部和三部纠缠,所有这些都是通过单个控制驱动器实现的。此外,磁振子模式之间的稳态纠缠对磁振子耗散率和环境温度具有鲁棒性。我们的研究结果可能在量子信息处理和量子通信系统中找到应用。
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引用次数: 0
Comprehensive Molecular Representation from Equivariant Transformer 等变变压器的综合分子表示
Pub Date : 2023-08-21 DOI: arxiv-2308.10752
Nianze Tao, Hiromi Morimoto, Stefano Leoni
We implement an equivariant transformer that embeds molecular net charge andspin state without additional neural network parameters. The model trained on asinglet/triplet non-correlated ce{CH2} dataset can identify different spinstates and shows state-of-the-art extrapolation capability. We found thatSoftmax activation function utilised in the self-attention mechanism of graphnetworks outperformed ReLU-like functions in prediction accuracy. Additionally,increasing the attention temperature from $tau = sqrt{d}$ to $sqrt{2d}$further improved the extrapolation capability. We also purposed a weightinitialisation method that sensibly accelerated the training process.
我们实现了一个嵌入分子净电荷和自旋态的等变变压器,而不需要额外的神经网络参数。在单态/三重态不相关ce{CH2}数据集上训练的模型可以识别不同的旋态,并显示出最先进的外推能力。我们发现,在graphnetworks的自注意机制中使用softmax激活函数在预测精度上优于类relu函数。此外,将注意力温度从$tau = sqrt{d}$提高到$sqrt{2d}$进一步提高了外推能力。我们还设计了一种权重初始化方法,可以明显地加速训练过程。
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引用次数: 0
Unraveling the ultrafast dynamics of thermal-energy chemical reactions 揭示热能化学反应的超快动力学
Pub Date : 2023-08-18 DOI: arxiv-2308.09602
Matthew S. Robinson, Jochen Küpper
In this perspective, we discuss how one can initiate, image, and disentanglethe ultrafast elementary steps of thermal-energy chemical dynamics, buildingupon advances in technology and scientific insight. We propose thatcombinations of ultrashort mid-infrared laser pulses, controlled molecularspecies in the gas phase, and forefront imaging techniques allow to unravel theelementary steps of general-chemistry reaction processes in real time. Wedetail, for prototypical first reaction systems, experimental methods enablingthese investigations, how to sufficiently prepare and promote gas-phase samplesto thermal-energy reactive states with contemporary ultrashort mid-infraredlaser systems, and how to image the initiated ultrafast chemical dynamics. Theresults of such experiments will clearly further our understanding ofgeneral-chemistry reaction dynamics.
从这个角度来看,我们讨论如何在技术进步和科学洞察力的基础上启动,成像和解开热能化学动力学的超快基本步骤。我们提出,超短中红外激光脉冲的组合,控制分子物种在气相,和前沿成像技术允许解开实时的一般化学反应过程的基本步骤。我们详细介绍了原型第一反应系统的实验方法,使这些研究,如何充分准备和促进气相样品与当代超短中红外激光系统的热能反应状态,以及如何成像启动的超快化学动力学。这些实验的结果将进一步加深我们对一般化学反应动力学的理解。
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引用次数: 0
Efficient spectral broadening and few-cycle pulse generation with multiple thin water films 有效的光谱展宽和多水薄膜的短周期脉冲产生
Pub Date : 2023-08-17 DOI: arxiv-2308.08845
Jiacheng Huang, Xiang Lu, Feilong Hu, Jie Long, Jiajun Tang, Lixin He, Qingbin Zhang, Pengfei Lan, Peixiang Lu
High-energy, few-cycle laser pulses are essential for numerous applicationsin the fields of ultrafast optics and strong-field physics, due to theirultrafast temporal resolution and high peak intensity. In this work, differentfrom the traditional hollow-core fibers and multiple thin solid plates, werepresent the first demonstration of the octave-spanning supercontinuumbroadening by utilizing multiple ultrathin liquid films (MTLFs) as thenonlinear media. The continuum covers a range from 380 to 1050 nm,corresponding to a Fourier transform limit pulse width of 2.5 fs, when 35 fsTi:sapphire laser pulse is applied on the MTLFs. The output pulses arecompressed to 3.9 fs by employing chirped mirrors. Furthermore, a continuoushigh-order harmonic spectrum up to the 33rd order is realized by subjecting thecompressed laser pulses to interact with Kr gas. The utilization of flowingwater films eliminates permanent optical damage and enables wider and strongerspectrum broadening. Therefore, this MTLFs scheme provides new solutions forthe generation of highly efficient femtosecond supercontinuum and nonlinearpulse compression, with potential applications in the fields of strong-fieldphysics and attosecond science.
高能、少周期激光脉冲由于其超快的时间分辨率和高的峰值强度,在超快光学和强场物理领域的许多应用中是必不可少的。与传统的空心芯光纤和多薄固体板不同,本文首次展示了利用多个超薄液体薄膜(MTLFs)作为非线性介质的跨八度超连续展宽。当35 fsTi的蓝宝石激光脉冲作用于mtlf时,连续光谱覆盖380 ~ 1050 nm,对应于2.5 fs的傅里叶变换极限脉冲宽度。利用啁啾反射镜将输出脉冲压缩到3.9 fs。此外,通过使压缩激光脉冲与氪气体相互作用,实现了高达33阶的连续高阶谐波谱。流动水膜的使用消除了永久性的光学损伤,使光谱展宽更宽、更强。因此,该MTLFs方案为高效的飞秒超连续谱和非线性脉冲压缩的产生提供了新的解决方案,在强场物理和阿秒科学领域具有潜在的应用前景。
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引用次数: 0
期刊
arXiv - PHYS - Atomic and Molecular Clusters
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