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Quantum state-to-state dynamics of O⁺+ H2(ν=0, j=0) → OH⁺ (ν′, j′) plus H reaction on a global potential energy surface

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EPL 2019年第5期126卷 53001-53001页

作者： Xu, Ting Zhang, Jinyu Zhao, Juan Song, Yuzhi Meng, Qingtian Shandong Normal Univ Sch Phys & Elect Jinan 250358 Shandong Peoples R China Shandong Jiaotong Univ Coll Sci Jinan 250357 Shandong Peoples R China

The state-to-state quantum dynamics calculation for the reaction O++ H-2 -> OH+ + H is implemented based on a global potential energy surface. The reaction probabilities, state-resolved integral and differential cross sections are obtained and discussed. Due to the existence of the potential well, the reaction probabilities exhibit obvious oscillating features. And as a typical system of heavy-light-light mass combination, this reaction is more conducive to the occurrence of the product rotational excitation. So when the products are mainly concentrated in nu' = 0 and nu' = 1 states, the distribution of the product rotational, rather than vibrational, state-resolved integral cross section shows an inversion phenomenon. Furthermore, became of the quantum interference of the rovibrational wave functions, the rotational resolution integral cross section of the product displays a multipeak structure, and this phenomenon becomes less obvious as the collision energy increases. Meanwhile, the total differential cross sections are found to be peaked both forwardly and backwardly, which indicates that there exists a complex-forming mechanism in the reaction. With the increase of collision energy, the feature of differential cross section is from the forward-backward scattering to the forward scattering. Copyright (C) EFLA, 2019

关键词： molecular dynamics and other numerical methods Scattering of atoms and molecules Quantum computation architectures and implementations

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Small strain effect on the mechanical vibration behavior of cross-linked functionalized carbon nanotubes with polyethylene: A molecular-dynamics study

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EPL 2019年第4期125卷 43001-43001页

作者： Ajori, Shahram Ansari, Reza Haghighi, Samieh Univ Maragheh Dept Mech Engn Maragheh East Azerbaijan Iran Univ Guilan Dept Mech Engn POB 3756 Rasht Iran Univ Guilan Dept Mech Engn Univ Campus 2 Rasht Iran

Based on the classical molecular-dynamics (MD) simulations, the vibrational behavior of cross-linked functionalized carbon nanotubes (CNTs) with polyethylene (PE) chains is studied under the applied mechanical tensile and compressive strains. So, different distribution patterns, namely mapped and wrapped distribution patterns are chosen. According to the results, it is seen that natural frequency of cross-linked functionalized CNTs reduces in which this reduction increases by increasing the weight percentage of attached chain. Under tensile strain, it is observed that the frequency of functionalized CNTs increases. Moreover, it is observed that the frequency shifts rise by increasing the applied tensile strain. By contrast, the compressive strain results in higher reductions in natural frequency of functionalized CNTs which considerably rises by increasing the applied strain. Moreover, it is shown that as the weight percentage of cross-linked functionalized CNTs increases, the sensitivity of the frequency shift to the applied tensile and compressive strains decreases and increases, respectively. Copyright (C) EPLA, 2019.

关键词： molecular dynamics and other numerical methods Vibrations and mechanical waves

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Determination of the third-order elastic constants of diamond by shock wave simulations

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EPL 2015年第5期110卷

作者： Modak, P. Verma, Ashok K. Sharma, Surinder M. Bhabha Atom Res Ctr High Pressure & Synchrotron Radiat Phys Div Bombay 400085 Maharashtra India

A new methodology comprising finite-strain theory, Hugoniot jump conditions, second-order elastic constants (SOECs) and their pressure derivatives, has been developed and was used to estimate the third-order elastic constants (TOECs) of diamond. Density functional theory was used to compute SOECs and their pressure derivatives. The required shock wave Hugoniots were estimated along the < 100 >, < 110 > and < 111 > directions by classical molecular dynamics simulations. Calculated SOECs and TOECs were compared with available experimental and theoretical results. For SOECs, a fairly good agreement with experimental data was obtained and for TOECs our methodology predicts a better agreement with experimental data compared to other theoretical methods. Copyright (C) EPLA, 2015

关键词： other elastic constants Shock wave effects in solids and liquids molecular dynamics and other numerical methods

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Importance of local force fields on lattice thermal conductivity reduction in PbTe_1-xSe_x alloys

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EPL 2013年第4期102卷 46002-46002页

作者： Murakami, Takuru Shiga, Takuma Hori, Takuma Esfarjani, Keivan Shiomi, Junichiro Univ Tokyo Dept Mech Engn Bunkyo Ku Tokyo 1138656 Japan Rutgers State Univ Dept Mech & Aerosp Engn Piscataway NJ 08854 USA Japan Sci & Technol Agcy PRESTO Kawaguchi Saitama 3320012 Japan

Lattice thermal conductivity of PbTe1-xSex alloyed crystals has been calculated by molecular-dynamics simulations with anharmonic interatomic force constants (a-IFCs) obtained from first principles. The a-IFCs of pure PbTe and PbSe were calculated by the real-space displacement method with care of the stability for molecular-dynamics simulations. An empirical mixing rule of a-IFCs has been developed to account for both mass and local force-field differences in alloys. The obtained alloy-fraction dependence of lattice thermal conductivity reduction agrees well with the experiments. The comparative study shows that the local force-field difference significantly impacts the lattice thermal conductivity. Copyright (c) EPLA, 2013

关键词： Metals, alloys, and semiconductors molecular dynamics and other numerical methods Phonon states and bands, normal modes, and phonon dispersion

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Nonlinear dynamics of microtubules -A longitudinal model

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EPL 2013年第3期102卷

作者： Zdravkovic, S. Sataric, M. V. Zekovic, S. Univ Belgrade Inst Nukl Nauke Vinca Belgrade 11001 Serbia Univ Novi Sad Fak Tehn Nauka Novi Sad 21000 Serbia

In the present letter we describe a model of nonlinear dynamics of microtubules (MTs) assuming a single longitudinal degree of freedom per tubulin dimer. This is a longitudinal displacement of a dimer at a certain position with respect to the neighbouring one. A nonlinear partial differential equation, describing dimer's dynamics within MT, is solved both analytically and numerically. It is shown that such a nonlinear model can lead to the existence of kink solitons moving along the MTs. The internal electrical field strength is calculated using two procedures and a perfect agreement between the results is demonstrated. This enabled the estimation of the total energy, kink velocity and kink width. To simplify the calculation of the total energy we stated and proved a useful auxiliary theorem. Copyright (C) EPLA, 2013

关键词： Biomolecules: structure and physical properties molecular dynamics and other numerical methods Solitons

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molecular simulation of unusual dynamical properties of quinoline in liquid phase

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EPL 2011年第4期96卷

作者： Millot, C. Soetens, J. -C. Ahmad, N. Adnan, R. Univ Nancy 1 UMR 7565 CNRS Fac Sci & TechnolEquipe CBT F-54506 Vandoeuvre Les Nancy France Univ Bordeaux 1 UMR 5255 CNRS Inst Mol Sci F-33405 Talence France Univ Sains Malaysia Sch Chem Sci Minden 11800 Penang Malaysia

molecular-dynamics simulations of liquid quinoline between 276 and 320K and liquid isoquinoline between 300 and 365K have been done using a simple effective atom-atom potential. The translational diffusion coefficient of quinoline is found to present a small non-Arrhenius behavior. Rotational diffusion coefficients, second-order reorientational correlation times of the CH vectors and T-1 C-13 NMR relaxation times of quinoline reproduce the non-Arrhenius break around 290K observed experimentally for quinoline by different experimental techniques. Isoquinoline seems to present a non-Arrhenius behavior, too, though with less clear break temperatures. Such behaviors are correlated with a smooth continuous evolution of the structure at dimer level. Copyright (C) EPLA, 2011

关键词： molecular dynamics and other numerical methods Liquid-liquid transitions Diffusion and thermal diffusion

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Understanding large plastic deformation of SiC nanowires at room temperature

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EPL 2011年第6期95卷 63003-1页

作者： Wang, J. Lu, C. Wang, Q. Xiao, P. Ke, F. J. Bai, Y. L. Shen, Y. G. Liao, X. Z. Gao, H. J. Curtin Univ Dept Mech Engn Perth WA 6845 Australia Beihang Univ Sch Phys & Nucl Energy Engn Beijing 100191 Peoples R China Beihang Univ Sch Aeronaut Sci & Engn Beijing 100191 Peoples R China Chinese Acad Sci State Key Lab Nonlinear Mech LNM Inst Mech Beijing 100190 Peoples R China City Univ Hong Kong Dept Mfg Engn & Engn Management MEEM Kowloon Hong Kong Peoples R China Univ Sydney Sch Aerosp Mech & Mechatron Engn Sydney NSW 2006 Australia Brown Univ Sch Engn Providence RI 02912 USA

Tensile behaviors of SiC [111] nanowires with various possible microstructures have been investigated by molecular-dynamics simulations. The results show that the large plastic deformation in these nanowires is induced by the anti-parallel sliding of 3C grains along an ultrathin intergranular amorphous film parallel to the (11 (1) over bar) plane and inclined at an angle of 19.47 degrees. with respect to the nanowire axis. The resulting large plastic deformation of SiC nanowires at room temperature is attributed to the stretching, breaking and re-forming of Si-C bonds in the intergranular amorphous film, which is also evident from the sawtooth jumps in the stress-strain response. Copyright (C) EPLA, 2011

关键词： molecular dynamics and other numerical methods Mechanical properties of nanoscale systems Nanowires

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Diffusion of tungsten clusters on tungsten (110) surface

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EUROPEAN PHYSICAL JOURNAL B 2009年第4期68卷 479-485页

作者： Chen, D. Hu, W. Yang, J. Deng, H. Sun, L. Gao, F. Hunan Univ Dept Appl Phys Changsha 410082 Peoples R China Hunan Inst Engn Dept Math & Phys Xiangtan 411104 Peoples R China Chinese Acad Sci Dalian Inst Chem Phys Mat & Thermochem Lab Dalian 116023 Peoples R China Pacific NW Natl Lab Richland WA 99352 USA

Using molecular dynamics simulation and modified analytic embedded-atom method, we have investigated the self-diffusion of clusters on a tungsten (110) surface. As compared to the linear-chain configuration, the close-packed islands for tungsten clusters containing more than nine adatoms have been predicted to be more stable with the relatively lower binding energies. The migration energies show an interesting and oscillating behavior with increasing cluster size. The tetramer, hexamer and octamer have obviously higher migration energies than the others. The different atomic configurations and diffusion mechanisms have been determined during the diffusion processes. It is clear that the dimer-shearing mechanism occurs inside the hexamer, while it occurs at the periphery of heptamer. The successive hopping mechanism of individual atom is of critical importance in the migration of the clusters containing five or fewer adatoms. In addition, the diffusion of a cluster with nine adatoms is achieved through the changes of the cluster shape.

关键词： molecular dynamics and other numerical methods

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Reply to the Comment by V. V. Kisil

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欧洲物理快报 2010年第5期89卷

作者： F. Agostini S. Caprara G. Ciccotti Istituto Nazionale per la Fisica della Materia and Dipartimento di Fisica Università di Roma “La Sapienza” piazzale Aldo Moro 5 I-00185 Roma Italy EU

FullText for HTML: https://***/10.1209/0295-5075/89/50006

关键词： molecular dynamics and particle methods Semiclassical theories and applications molecular dynamics and other numerical methods

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Application of a hybrid quantum mechanics and empirical moleculardynamics multiscale method to carbon nanotubes

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EUROPEAN PHYSICAL JOURNAL B 2008年第4期65卷 515-523页

作者： Zhang, X. Wang, C. -Y. Tsinghua Univ Dept Phys Beijing 100084 Peoples R China Chinese Acad Sci Int Ctr Mat Phys Shenyang 110016 Peoples R China

We present a hybrid multiscale method for coupling quantum mechanicsto empirical molecular dynamics, which is named as hybrid energydensity method. In this approach, quantum mechanical treatment isspatially confined to a small region, surrounded by a largermolecular mechanical region. A unified expression of total energycombining quantum mechanical and molecular mechanical descriptions,is given by employing a localized energy and a weight associatedwith it on each site. And we can perform the dynamical simulationsof entire system according to the given total energy. We use thehybrid energy density method to simulate two models of carbonnanotubes (CNT): one is a long CNT with an open end, and the other along CNT containing a di-vacancy under stretching. Calculations ofthe two CNT models demonstrate that the hybrid multiscale method isrequired to accurately treat the local quantum mechanical regionwith the influence of the larger molecular mechanical region.

关键词： Density functional theory, local density approximation, gradient and other corrections Structure of nanoscale materials molecular dynamics and other numerical methods

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