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检索条件"主题词=Computer simulation of liquid structure"
55 条 记 录,以下是1-10 订阅
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Just type polyana and press Enter: a post-processing application designed with simplicity of use in mind
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MOLECULAR simulation 2021年 第2-3期47卷 284-291页
作者: Raptis, Vasilios Dimitroulis, Christos Raptis, Theophanes Fdn Res & Technol Hellas Inst Mol Biol & Biotechnol Iraklion Greece Natl & Kapodistrian Univ Athens Dept Informat & Telecommun Athens Greece Natl Ctr Sci & Res Demokritos Div Appl Technol Computat Applicat Grp Athens Greece
We present a new version of POLYANA, an application that computes radial distribution functions for centres of mass of whole molecules or subunits thereof, based on DL_POLY trajectories. User friendliness and ease of ... 详细信息
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Relationship of Free Surface Area with Oxygen Concentration in Silicon Ingot Grown by Czochralski Method for High Efficiency Solar Cells
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JOURNAL OF THE KOREAN PHYSICAL SOCIETY 2020年 第11期77卷 940-944页
作者: Park, Jun-Seong Shim, Tae-Hun Park, Jea-Gun Hanyang Univ Dept Elect & Comp Engn Seoul 04763 South Korea
The relationship of free surface area with temperature, power, and oxygen concentration in a silicon ingot grown by Czochralski method for solar cells was investigated by simulating the growing process of 4-, 6-, and ... 详细信息
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Topological insulator in an atomic liquid
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EPL 2019年 第3期126卷 37002-37002页
作者: Chern, Gia-Wei Univ Virginia Dept Phys Charlottesville VA 22904 USA
We demonstrate theoretically an atomic liquid phase that supports topologically nontrivial electronic structure. A minimum two-orbital model of liquid topological insulator in two dimensions is constructed within the ... 详细信息
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Characterization of the structural collapse undergone by an unstable system of ultrasoft particles
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PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS 2016年 457卷 492-505页
作者: Prestipino, Santi Malescio, Gianpietro Univ Messina Dipartimento Sci Matemat & Informat Sci Fis & Sci I-98166 Messina Italy CNR IPCF Viale F Stagno Alcontres 37 I-98158 Messina Italy
The effective repulsion between macromolecules such as polymer chains or dendrimers is everywhere finite, implying that interaction centers can even coincide. If, in addition, the large-distance attraction is sufficie... 详细信息
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POLYANA-A tool for the calculation of molecular radial distribution functions based on Molecular Dynamics trajectories
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computer PHYSICS COMMUNICATIONS 2015年 197卷 220-226页
作者: Dimitroulis, Christos Raptis, Theophanes Raptis, Vasilios Natl Ctr Sci & Res Demokritos Div Appl Technol Computat Applicat Grp Athens 15310 Greece Natl Ctr Sci & Res Demokritos Inst Nanosci & Nanotechnol Athens 15310 Greece
We present an application for the calculation of radial distribution functions for molecular centres of mass, based on trajectories generated by molecular simulation methods (Molecular Dynamics, Monte Carlo). When des... 详细信息
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Antinematic local order in dendrimer liquids
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EPL 2014年 第4期106卷 44004-44004页
作者: Georgiou, Ioannis A. Ziherl, Primoz Kahl, Gerhard Vienna Univ Technol Inst Theoret Phys A-1040 Vienna Austria Univ Ljubljana Fac Math & Phys SI-1000 Ljubljana Slovenia Jozef Stefan Inst SI-1000 Ljubljana Slovenia Vienna Univ Technol Ctr Computat Mat Sci A-1040 Vienna Austria
We use monomer-resolved numerical simulations to study the positional and orientational structure of a dense dendrimer solution, focusing on the effects of the prolate shape and deformability of the dendrimers on the ... 详细信息
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Reversible transient nucleation in ionic solutions as the precursor of ion crystallization
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EPL 2014年 第3期107卷 30005-30005页
作者: Ren, Gan Wang, Yanting Chinese Acad Sci Inst Theoret Phys State Key Lab Theoret Phys Beijing 100190 Peoples R China Chinese Acad Sci Kavli Inst Theoret Phys China Beijing 100190 Peoples R China
Molecular dynamics simulations for aqueous sodium chloride solutions were carried out at various concentrations. Supplementary to the Debye-Huckel theory, reversible transient nucleation of ions was observed even in d... 详细信息
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Unusual coordination structure in undercooled eutectic Ga-In alloy melt
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EPL 2014年 第3期107卷 36004-36004页
作者: Zhao, Xiaolin Bian, Xiufang Qin, Jingyu Liu, Yao Bai, Yanwen Li, Xinxin Feng, Le Zhang, Kai Yang, Chuncheng Shandong Univ Sch Mat Sci & Engn Minist Educ Key Lab Liquid Solid Struct Evolut & Proc Mat Jinan 250061 Peoples R China
The local structures in the normal and undercooled liquid eutectic Ga-In alloy are investigated by using X-ray absorption spectroscope (XAS), X-ray diffractometer (XRD) and the ab initio molecular dynamics (AIMD) simu... 详细信息
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Ångström-scale chemically powered motors
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EPL 2014年 第3期106卷
作者: Colberg, Peter H. Kapral, Raymond Chemical Physics Theory Group Department of Chemistry University of Toronto Toronto ON 3H6 Canada
Like their larger micron-scale counterparts, Ångström-scale chemically self-propelled motors use asymmetric catalytic activity to produce self-generated concentration gradients that lead to directed motion. ... 详细信息
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Toward the hydrophobic state transition by the appropriate vibration of substrate
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EPL 2011年 第5期96卷
作者: Kou, J. L. Lu, H. J. Wu, F. M. Fan, J. T. Zhejiang Normal Univ Coll Math Phys & Informat Engn Jinhua 321004 Peoples R China Hong Kong Polytech Univ Inst Text & Clothing Kowloon Hong Kong Peoples R China
On the basis of molecular-dynamics simulations, we demonstrate the transition from hydrophobic to super-hydrophobic or hydrophilic to hydrophobic by substrate vibration. The wetting degree can be modulated by the subs... 详细信息
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