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Hiroki Matsubara, Donatas Surblys & Taku Ohara. (2023) Degrees of freedom of atoms in a rigid molecule for local temperature calculation in molecular dynamics simulation. Molecular Simulation 49:13-14, pages 1365-1372.
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Wanqiang Liu, Fan Yang, Yuanda Zhang & Hu Zhou. (2021) Thermal conductivity calculations of binary liquid organic mixtures by molecular dynamics simulation and its interpretation of microscopic heat transfer mechanism. Molecular Simulation 47:13, pages 1050-1058.
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Andrzej Mlyniec, Lukasz Mazur, Krzysztof A. Tomaszewski & Tadeusz Uhl. (2015) Viscoelasticity and Failure of Collagen Nanofibrils: 3D Coarse-Grained Simulation Studies. Soft Materials 13:1, pages 47-58.
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Wenfeng Zhang, Zoumeng Hu, Yonglai Lu, Tianhang Zhou, Huan Zhang, Xiuying Zhao, Li Liu, Liqun Zhang & Yangyang Gao. (2023) Molecular Dynamics Simulation on the Heat Transfer in the Cross-Linked Poly(dimethylsiloxane). The Journal of Physical Chemistry B 127:47, pages 10243-10251.
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Haiyi Du, Juan Shi & Zhenqian Chen. (2022) Reverse Nonequilibrium Molecular Dynamics Simulation for Thermal Conductivity of Gallium-Based Liquid Metal. The Journal of Physical Chemistry C 126:48, pages 20558-20569.
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Liang Zhang, Yuyan Jing, Pingping Qu, Wenjie Wang, Xinyue Yao & Linchao Tian. (2022) Effect of microstructure of nanoparticles and surrounding alcohol groups on energy transfer efficiency. Applied Thermal Engineering 215, pages 119031.
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Jacob F.N. Dethan & Varghese Swamy. (2022) Mechanical and thermal properties of carbon nanotubes and boron nitride nanotubes for fuel cells and hydrogen storage applications: A comparative review of molecular dynamics studies. International Journal of Hydrogen Energy 47:59, pages 24916-24944.
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Sepehr Madanikashani, Laurien A. Vandewalle, Steven De Meester, Juray De Wilde & Kevin M. Van Geem. (2022) Multi-Scale Modeling of Plastic Waste Gasification: Opportunities and Challenges. Materials 15:12, pages 4215.
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Andrey Pereverzev & Tommy Sewell. (2022)
Heat-current filtering for Green–Kubo and Helfand-moment molecular dynamics predictions of thermal conductivity: Application to the organic crystal
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Donatas Surblys, Hiroki Matsubara, Gota Kikugawa & Taku Ohara. (2021) Methodology and meaning of computing heat flux via atomic stress in systems with constraint dynamics. Journal of Applied Physics 130:21.
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Wanqiang Liu, Fan Yang, Yinchun Jiao, Hua Yuan & Hu Zhou. (2021) Exploring the effect of temperature on microscopic heat transfer of liquid organics by molecular dynamics simulations. Journal of Molecular Structure 1237, pages 130383.
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Yuting Guo, Donatas Surblys, Hiroki Matsubara & Taku Ohara. (2021) A molecular dynamics study of the effect of functional groups and side chain on adsorption of alcoholic surfactant and interfacial thermal transport. Journal of Molecular Liquids 335, pages 116243.
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Sandra Sæther, Merete Falck, Zhiliang Zhang, Anders Lervik & Jianying He. (2021) Thermal Transport in Polyethylene: The Effect of Force Fields and Crystallinity. Macromolecules 54:13, pages 6563-6574.
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Lihua Chen, Ghanshyam Pilania, Rohit Batra, Tran Doan Huan, Chiho Kim, Christopher Kuenneth & Rampi Ramprasad. (2021) Polymer informatics: Current status and critical next steps. Materials Science and Engineering: R: Reports 144, pages 100595.
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Hiroki Matsubara, Gota Kikugawa & Taku Ohara. (2021) Comparison of molecular heat transfer mechanisms between water and ammonia in the liquid states. International Journal of Thermal Sciences 161, pages 106762.
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Victor M. Nazarychev, Artyom D. Glova, Igor V. Volgin, Sergey V. Larin, Alexey V. Lyulin, Sergey V. Lyulin & Andrey A. Gurtovenko. (2021) Evaluation of thermal conductivity of organic phase-change materials from equilibrium and non-equilibrium computer simulations: Paraffin as a test case. International Journal of Heat and Mass Transfer 165, pages 120639.
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Anqi Chen, Yanyan Wu, Shaoxin Zhou, Wenxue Xu, Wenlong Jiang, You Lv, Wei Guo, Keyu Chi, Qi Sun, Tingting Fu, Tingting Xie, Yuan Zhu & Xin-gang Liang. (2020) High thermal conductivity polymer chains with reactive groups: a step towards true application. Materials Advances 1:6, pages 1996-2002.
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Saman Alavi. 2020. Molecular Simulations. Molecular Simulations
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Fan Yang, Haixia Lu, Wanqiang Liu & Hu Zhou. (2020) Understanding the Contributions of Microscopic Heat Transfer to Thermal Conductivities of Liquid Aldehydes and Ketones by Molecular Dynamics Simulation. Journal of Chemical Information and Modeling 60:6, pages 3022-3029.
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Xiuying Zhao, Bozhi Fu, Wenfeng Zhang, Haoxiang Li, Yonglai Lu, Yangyang Gao & Liqun Zhang. (2020) Increasing the thermal conductivity of styrene butadiene rubber: insights from molecular dynamics simulation. RSC Advances 10:39, pages 23394-23402.
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Barbara Poliks & Bahgat Sammakia. (2020)
Molecular dynamics study of the influence of aggregation and percolation in Al
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Molecular dynamics study of the influence of aggregation and percolation in Al
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Wen-Xue Xu & Xin-Gang Liang. (2020) Molecular Dynamics Simulation of Effects of Stretching and Compressing on Thermal Conductivity of Aligned Silicon Oxygen Chains*. Chinese Physics Letters 37:4, pages 046601.
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Wenxue Xu, Yanyan Wu, Yuan Zhu & Xin-Gang Liang. (2020) Molecular dynamics simulation of thermal conductivity of silicone rubber*. Chinese Physics B 29:4, pages 046601.
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Hiroki Matsubara, Gota Kikugawa, Takeshi Bessho & Taku Ohara. (2020) Evaluation of thermal conductivity and its structural dependence of a single nanodiamond using molecular dynamics simulation. Diamond and Related Materials 102, pages 107669.
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Wen-Xue Xu, Xin-Gang Liang, Xiang-Hua Xu & Yuan Zhu. (2020) Molecular dynamics simulation of effect of crosslinking on thermal conductivity of silicone rubber. Acta Physica Sinica 69:19, pages 196601.
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Yoshiaki Kawagoe, Donatas Surblys, Hiroki Matsubara, Gota Kikugawa & Taku Ohara. (2019) Construction of polydisperse polymer model and investigation of heat conduction: A molecular dynamics study of linear and branched polyethylenimine. Polymer 180, pages 121721.
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Hiroki Matsubara, Gota Kikugawa & Taku Ohara. (2019) All- and one-particle distribution functions at nonequilibrium steady state under thermal gradient. Physical Review E 99:5.
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Yangyang Gao & Florian Müller-Plathe. (2018) Molecular Dynamics Study on the Thermal Conductivity of the End-grafted Carbon Nanotubes Filled Polyamide-6.6 Nanocomposites. The Journal of Physical Chemistry C 122:2, pages 1412-1421.
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Hiroki Matsubara, Gota Kikugawa, Mamoru Ishikiriyama, Seiji Yamashita & Taku Ohara. (2017) Equivalence of the EMD- and NEMD-based decomposition of thermal conductivity into microscopic building blocks. The Journal of Chemical Physics 147:11.
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Kiharu Abe & Kim Hyeon-Deuk. (2017) Dynamical Ordering of Hydrogen Molecules Induced by Heat Flux. The Journal of Physical Chemistry Letters 8:15, pages 3595-3600.
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Sven Engelmann, Jan Meyer & Reinhard Hentschke. (2017) Computer simulation of thermal conductivity in vulcanized polyisoprene at variable strain and temperature. Physical Review B 96:5.
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Hiroki Matsubara, Gota Kikugawa, Takeshi Bessho, Seiji Yamashita & Taku Ohara. (2017) Understanding the chain length dependence of thermal conductivity of liquid alcohols at 298 K on the basis of molecular-scale energy transfer. Fluid Phase Equilibria 441, pages 24-32.
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Hiroki Matsubara, Gota Kikugawa, Takeshi Bessho, Seiji Yamashita & Taku Ohara. (2017) Molecular dynamics study on the role of hydroxyl groups in heat conduction in liquid alcohols. International Journal of Heat and Mass Transfer 108, pages 749-759.
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Hiroki Matsubara, Gota Kikugawa, Takeshi Bessho, Seiji Yamashita & Taku Ohara. (2016) Non-equilibrium molecular dynamics simulation as a method of calculating thermodynamic coefficients. Fluid Phase Equilibria 421, pages 1-8.
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Timothy W. Sirk, Mir Karim, Ketan S. Khare, Joseph L. Lenhart, Jan W. Andzelm & Rajesh Khare. (2015) Bi-modal polymer networks: Composition-dependent trends in thermal, volumetric and structural properties from molecular dynamics simulation. Polymer 58, pages 199-208.
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Lin Zhang, Zhitong Bai, Heng Ban & Ling Liu. (2015) Effects of the amino acid sequence on thermal conduction through β-sheet crystals of natural silk protein. Physical Chemistry Chemical Physics 17:43, pages 29007-29013.
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Bei Peng, Weiguo He, Xiaohong Hao, Yi Chen & Yaling Liu. (2014) Interfacial thermal conductance and thermal accommodation coefficient of evaporating thin liquid films: A molecular dynamics study. Computational Materials Science 87, pages 260-266.
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Timothy W. Sirk, Stan Moore & Eugene F. Brown. (2013) Characteristics of thermal conductivity in classical water models. The Journal of Chemical Physics 138:6.
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