Papers of Molecular Dynamics by Prof. S. Maruyama

updated on 2025/02/11
For Publisher PDF files, Login ID and password are necessary. Contact maruyama [at] photon.t.u-tokyo.ac.jp for information.
2009, 2008, 2007, 2006, 2005, 2004, 2003, 2002, 2001, 2000, 1999, 1998, 1997, 1990-1996, 1986-1989

2025

  1. I. Kohata, R. Yoshikawa, K. Hisama, C. Bichara, K. Otsuka, S. Maruyama*, "Edge Dynamics in Iron-Cluster Catalyzed Growth of Single-Walled Carbon Nanotubes Revealed by Molecular Dynamics Simulations based on a Neural Network Potential," J. Phys. Chem. C, (2025), submitted.
    [Publisher PDF] [DOI: 10.48550/arXiv.2302.09264]

  2. S. Sun, S. Maruyama and Y. Li, "Chirality-Dependent Kinetics of Single-Walled Carbon Nanotubes from Machine-Learning Force Fields," J. Am. Chem. Soc., (2025), in press.
    [Publisher PDF] [DOI: 10.48550/arXiv.2411.19764] [ISI Times Cited: 0]

2024

  1. K. Hisama, K. V. Bets, N. Gupta, R. Yoshikawa, Y. Zheng, S. Wang, M. Liu, R. Xiang, K. Otsuka, S. Chiashi, B. I. Yakobson, S. Maruyama*, "Molecular Dynamics of Catalyst-Free Edge Elongation of Boron Nitride Nanotubes Coaxially Grown on Single-Walled Carbon Nanotubes," ACS Nano, (2024), vol. 18, pp. 31586-31595.
    [Publisher PDF] [DOI: 10.1021/acsnano.4c13792] [ISI Times Cited: 0]

  2. D. Hedman*, B. McLean, C. Bichara, S. Maruyama, J. A. Larsson*, F. Ding*, "Dynamics of growing carbon nanotube interfaces probed by machine learning-enabled molecular simulations," Nat. Commun., (2024), vol. 15, pp. 4076-1-4076-10.
    [Publisher PDF] [DOI: 10.1038/s41467-024-47999-7] [ISI Times Cited: 0]

2023

2022

2021

  1. H. Meng, S. Maruyama, R. Xiang* and Nuo Yang*, "Thermal conductivity of one-dimensional carbon-boron nitride van der Waals heterostructure: A molecular dynamics study," Int. J. Heat Mass Tran., (2021), vol. 180, pp. 121773-1-121773-6.
    [Publisher PDF] [DOI: 10.1016/j.ijheatmasstransfer.2021.121773] [ISI Times Cited: 2]

2020

  1. K. Hisama*, S. Chiashi, S. Maruyama and S. Okada*, "Energetics and electronic structures of single walled carbon nanotubes encapsulated in boron nitride nanotubes," Appl. Phys. Express, (2020), vol. 13, pp. 015004-1-015004-4.
    [Publisher PDF] [DOI: 10.7567/1882-0786/ab5c02] [ISI Times Cited: 3]

2019

  1. R. Yoshikawa, K. Hisama, H. Ukai, Y. Takagi, T. Inoue, S. Chiashi*, S. Maruyama*, "Molecular Dynamics of Chirality Definable Growth of Single-Walled Carbon Nanotubes," ACS Nano, (2019), vol. 13, pp. 6506-6512.
    [Publisher PDF] [DOI: 10.1021/acsnano.8b09754] [ISI Times Cited: 3]

2018

  1. K. Hisama, R. Yoshikawa, T. Matsuo, T. Noguchi, T. Kawasuzuki, S. Chiashi, S. Maruyama*, "Growth Analysis of Single-Walled Carbon Nanotubes Based on Interatomic Potentials by Molecular Dynamics Simulation," J. Phys. Chem. C, (2018), vol. 122, no. 17, pp. 9648-9653.
    [Publisher PDF] [DOI: 10.1021/acs.jpcc.7b12687] [ISI Times Cited: 4]

2017

  1. Y. Jiang and S. Maruyama, "6.3 Mirco/nanoscale phenomena related with boiling," Boiling: Research and Advances, (2017), pp. 487-504.
    [    Publisher PDF] [Cite: https://www.elsevier.com/books/isbn/9780081010105] [ISI Times Cited: 2]

2016

2015

  1. H. Koh, J. J. Cannon, T. Shiga, J. Shiomi, S. Chiashi, S. Maruyama*, "Thermally induced non-linear vibration of single-walled carbon nanotubes," Phys. Rev. B, (2015), vol. 92, no. 2, pp. 024306-1-024306-10.
    [Publisher PDF] [DOI: 10.1103/PhysRevB.92.024306] [ISI Times Cited: 9]

2014

2013

2012

  1. T. Shiga, S. Konabe, J. Shiomi, T. Yamamoto, S. Maruyama, S. Okada*, "Graphene-Diamond Hybrid Structure as Spin-Polarized Conducting Wire with Thermally-Efficient Heat Sinks," Appl. Phys. Lett., (2012), vol. 100, no. 23, pp. 233101-1-233101-4.
    [Publisher PDF] [DOI: 10.1063/1.4725485] [ISI Times Cited: 14]

  2. J.-H. Cha, S. Chiashi, J. Shiomi and S. Maruyama*, "Generalized equation of thermal boundary conductance between SWNT and surrounding supercritical Lennard-Jones fluid - Derivation from Molecular Dynamics Simulations -," Int. J. Heat Mass Tran., (2012), vol. 55, no. 7-8, pp. 2008-2013.
    [Publisher PDF] [DOI: 10.1016/j.ijheatmasstransfer.2011.11.056] [ISI Times Cited: 4]

  3. F. Nishimura, T. Shiga, S. Maruyama, K. Watanabe and J. Shiomi*, "Thermal conductance of buckled carbon nanotubes," Jpn. J. Appl. Phys., (2012), vol. 51, no. 1, pp. 015102-1-015102-5. (Spotlight: editors choice from APEX and JJAP).
    [Publisher PDF] [DOI: 10.1143/JJAP.51.015102] [ISI Times Cited: 12]

  4. J. Cannon*, T. J. H. Vlugt, D. Dubbeldam, S. Maruyama and J. Shiomi*, "A simulation study on the adsorption properties of linear alkanes on closed nanotube bundles," J. Phys. Chem. B, (2012), vol. 116, no. 32, pp. 9812-9819.
    [Publisher PDF] [DOI: 10.1021/jp3039225] [ISI Times Cited: 14]

  5. J. Cannon*, D. Kim, S. Maruyama and J. Shiomi*, "Influence of Ion Size and Charge on Osmosis," J. Phys. Chem. B, (2012), vol. 116, no. 14, pp. 4206-4211.
    [Publisher PDF] [DOI: 10.1021/jp2113363] [ISI Times Cited: 19]

2011

2010

  1. Y. Izu, J. Shiomi*, Y. Takagi, S. Okada and S. Maruyama*, "Growth mechanism of single-walled carbon nanotube from catalytic reaction inside carbon nanotube template," ACS Nano, (2010), vol. 4, no. 8, pp. 4769-4775.
    [Publisher PDF] [DOI: 10.1021/nn100461r] [ISI Times Cited: 7]

  2. J. Shiomi* and S. Maruyama, "Diffusive-Ballistic Heat Conduction Carbon Nanotubes and Nanographene Ribbons," Int. J. Thermophys., (2010), vol. 31, no. 10, pp. 1945-1951.
    [Publisher PDF] [DOI: 10.1007/s10765-008-0516-8] [ISI Times Cited: 25]

2009

  1. T. Yamamoto*, S. Konabe, J. Shiomi and S. Maruyama, "Crossover from Ballistic to Diffusive Thermal Transport in Carbon Nanotubes," Appl. Phys. Express, (2009), vol. 2, no. 9, pp. 095003-1-095003-3.
    [Publisher PDF] [DOI: 10.1143/APEX.2.095003] [ISI Times Cited: 32]

  2. Y. Lin*, J. Shiomi*, S. Maruyama and G. Amberg, "Dielectric relaxation of water inside a single-walled carbon nanotube," Phys. Rev. B, (2009), vol. 80, no. 4, pp. 045419-1-045419-7.
    [Publisher PDF] [DOI: 10.1103/PhysRevB.80.045419] [ISI Times Cited: 22]

  3. J. Shiomi* and S. Maruyama, "Water transport inside a single-walled carbon nanotube driven by temperature gradient," Nanotechnology, (2009), vol. 20, no. 5, pp. 055708-1-055708-5.
    [Publisher PDF] [DOI: 10.1088/0957-4484/20/5/055708] [ISI Times Cited: 70]

2008

  1. C. F. Carlborg, J. Shiomi* and S. Maruyama, "Thermal boundary resistance between single-walled carbon nanotubes and surrounding matrices," Phys. Rev. B, (2008), vol. 78, pp. 205406-1-205406-8.
    [Publisher PDF] [DOI: 10.1103/PhysRevB.78.205406] [ISI Times Cited: 111]

  2. J. Shiomi and S. Maruyama*, "Molecular Dynamics of Diffusive-Ballistic Heat Conduction in Single-Walled Carbon Nanotubes," Jpn. J. Appl. Phys., (2008), vol. 47, no. 4, pp. 2005-2009.
    [Publisher PDF] [DOI: 10.1143/JJAP.47.2005] [ISI Times Cited: 114]

2007

  1. C. S. Wang, J. S. Chen*, J. Shiomi and S. Maruyama, "A study on the thermal resistance over solid-liquid-vapor interfaces in a finite-space by a molecular dynamics method," Int. J. Therm. Sci., (2007), vol. 46, pp. 1203-1210.
    [Publisher PDF] [DOI: 10.1016/j.ijthermalsci.2007.01.009] [ISI Times Cited: 40]

  2. J. Shiomi, T. Kimura and S. Maruyama*, "Molecular dynamics of ice-nanotube formation inside carbon nanotubes," J. Phys. Chem. C, (2007), vol. 111, no. 33, pp. 12188-12193.
    [Publisher PDF] [DOI: 10.1021/jp071508s] [ISI Times Cited: 50]

  3. Y. Shibuta* and S. Maruyama, "Bond-order potential for transition metal carbide cluster for the growth simulation of a single-walled carbon nanotube," Comp. Mater. Sci., (2007), vol. 39, pp. 842-848.
    [Publisher PDF] [DOI: 10.1016/j.commatsci.2006.10.007] [ISI Times Cited: 87]

  4. Y. Shibuta* and S. Maruyama, "A molecular dynamics study of the effect of a substrate on catalytic metal clusters in nucleation process of single-walled carbon nanotubes," Chem. Phys. Lett., (2007), vol. 437, pp. 218-223.
    [Publisher PDF] [DOI: 10.1016/j.cplett.2007.02.019] [ISI Times Cited: 55]

2006

  1. J. Shiomi and S. Maruyama*, "Heat conduction of single-walled carbon nanotube isotope superlattice structures: A molecular dynamics study," Phys. Rev. B, (2006), vol. 74, pp. 155401-1-155401-6.
    [Publisher PDF] [DOI: 10.1103/PhysRevB.74.155401] [ISI Times Cited: 35]

  2. Y. Shibuta and S. Maruyama*, "Molecular Dynamics of Generation Process of Double-Walled Carbon Nanotubes from Peapods," Heat Transfer - Asian Research, (2006), vol. 35, no. 4, pp. 254-264.
    [Publisher PDF] [DOI: 10.1002/htj.20115] [ISI Times Cited: 8]

  3. J. Shiomi and S. Maruyama*, "Non-Fourier heat conduction in a single-walled carbon nanotube: Classical molecular dynamics simulations," Phys. Rev. B, (2006), vol. 73, pp. 205420-1-205420-7.
    [Publisher PDF] [DOI: 10.1103/PhysRevB.73.205420] [ISI Times Cited: 206]

  4. Y. Watanabe*, H. Yamaguchi, M. Hashinokuchi, K. Sawabe, S. Maruyama, Y. Matsumoto, K. Shobatake, "Energy transfer in hyperthermal Xe-graphite surface scattering," Eur. Phys. J. D, (2006), vol. 38, no. 1, pp. 103-109.
    [Publisher PDF] [DOI: 10.1140/epjd/e2006-00030-6] [ISI Times Cited: 32]

  5. S. Maruyama*, "Chapter 21. Molecular Dynamics Method for Micro/Nano Systems," Handbook of Numerical Heat Transfer, (2006), pp. 659-695.
    [Publisher PDF] [DOI: MinkowyczIntl.pdf]

  6. S. Maruyama*, Y. Igarashi, Y. Taniguchi and J. Shiomi, "Anisotropic Heat Transfer of Single-Walled Carbon Nanotubes," J. Therm. Sci. Tech.-JPN, (2006), vol. 1, no. 2, pp. 138-148.
    [Publisher PDF] [DOI: 10.1299/jtst.1.138] [ISI Times Cited: 84]

2005

  1. Y. Watanabe, H. Yamaguchi, M. Hashinokuchi, K. Sawabe*, S. Maruyama, Y. Matsumoto, K. Shobatake*, "Trampoline motions in Xe-graphite (0001) surface scattering," Chem. Phys. Lett., (2005), vol. 413, pp. 331-334.
    [Publisher PDF] [DOI: 10.1016/j.cplett.2005.07.103] [ISI Times Cited: 33]

  2. J. Shiomi and S. Maruyama*, "Non-Fourier Heat Conduction of Single-Walled Carbon Nanotubes," Therm. Sci. Eng., (2005), vol. 13, no. 4, pp. 89-90. [Cite: http://www.htsj.or.jp/TSE/TSE13.html#13-04]

  3. S.-H. Choi and S. Maruyama*, "Thermal Boundary Resistance at an Epitaxially Perfect Interface of Thin Films," Int. J. Therm. Sci., (2005), vol. 44, no. 6, pp. 547-558.
    [Publisher PDF] [DOI: 10.1016/j.ijthermalsci.2004.12.006] [ISI Times Cited: 27]

2004

  1. S. Maruyama*, "Molecular Dynamics Methods in Microscale Heat Transfer," Heat Transfer and Fluid Flow in Microchannel, Gian Piero Celata, (2004), pp. 161-205.

  2. S. Shibuta and S. Maruyama*, "Molecular Dynamics of Nucleation Process of Single-Walled Carbon Nanotubes," Therm. Sci. Eng., (2004), vol. 12, no. 4, pp. 79-80. [Cite: http://www.htsj.or.jp/TSE/TSE12.html#12-04]

  3. S. Maruyama*, Y. Murakami, Y. Shibuta, Y. Miyauchi and S. Chiashi, "Generation of Single-Walled Carbon Nanotubes from Alcohol and Generation Mechanism by Molecular Dynamics Simulations," J. Nanosci. Nanotechnol., (2004), vol. 4, no. 4, pp. 360-367.
    [Publisher PDF] [DOI: 10.1166/jnn.2004.067] [ISI Times Cited: 33]

  4. S.-H. Choi* and S. Maruyama, "Variations in the Thermal Conductivity of Insulating Thin Films with Temperature and Pressure," J. Korean Phys. Soc., (2004), vol. 45, no. 4, pp. 897-906.
    [Publisher PDF] [ISI Times Cited: 7]

  5. S.-H. Choi, S. Maruyama, K.-K Kim* and J.-H. Lee, "Feasibility Study of a New Model for the Thermal Boundary Resistance at Thin Film Interfaces," J. Korean Phys. Soc., (2004), vol. 44, no. 2, pp. 317-325.
    [Publisher PDF] [ISI Times Cited: 8]

2003

  1. Y. Shibuta and S. Maruyama*, "Molecular dynamics simulation of formation process of single-walled carbon nanotubes by CCVD method," Chem. Phys. Lett., (2003), vol. 382, no. 3-4, pp. 381-386.
    [Publisher PDF] [DOI: 10.1016/j.cplett.2003.10.080] [ISI Times Cited: 207]

  2. S.-H. Choi, S. Maruyama, K.-K Kim* and J.-H. Lee, "Evaluation of the Phonon Mean Free Path in Thin Films by using Classical Molecular Dynamics," J. Korean Phys. Soc., (2003), vol. 43, no. 5, pp. 747-753.
    [Publisher PDF] [ISI Times Cited: 40]

  3. Y. Shibuta and S. Maruyama*, "Molecular Dynamics in Formation Process of Single-Walled Carbon Nanotubes," Heat Transfer - Asian Research, (2003), vol. 32, no. 8, pp. 690-699.
    [Publisher PDF] [DOI: 10.1002/htj.10123] [ISI Times Cited: 5]

  4. D. Poulikakos*, S. Arcidiacono and S. Maruyama, "Molecular Dynamics Simulation in Nanoscale Heat Transfer: A Review," Micro. Thermophys. Eng., (2003), vol. 7, no. 3, pp. 181-206.
    [Publisher PDF] [DOI: 10.1080/10893950390219047] [ISI Times Cited: 48]

  5. S. Maruyama*, "A Molecular Dynamics Simulation of Heat Conduction of a Finite Length Single-Walled Carbon Nanotube," Micro. Thermophys. Eng., (2003), vol. 7, no. 1, pp. 41-50.[WORD(Lab.Only)]
    [Publisher PDF] [DOI: 10.1080/10893950390150467] [ISI Times Cited: 177]

2002

  1. S. Maruyama*, "Molecular Dynamics Methods in Microscale Heat Transfer," Handbook of Heat Exchanger Update, (2002), pp. 2.13.7-1-2.13.7-33.

  2. S. Maruyama*, T. Kimura and M.-C. Lu, "Molecular Scale Aspects of Liquid Contact on a Solid Surface," Therm. Sci. Eng., (2002), vol. 10, no. 6, pp. 23-29. [Cite: http://www.htsj.or.jp/TSE/TSE10.html#10-06]

  3. S. Maruyama*, "A Molecular Dynamics Simulation of Heat Conduction of Finite Length SWNTs," Physica B, (2002), vol. 323, no. 1-4, pp. 193-195.[WORD(Lab.Only)]
    [Publisher PDF] [DOI: 10.1016/S0921-4526(02)00898-0] [ISI Times Cited: 275]

  4. Y. Shibuta and S. Maruyama*, "Molecular Dynamics Simulation of Generation Process of SWNTs," Physica B, (2002), vol. 323, no. 1-4, pp. 187-189.[WORD(Lab.Only)]
    [Publisher PDF] [DOI: 10.1016/S0921-4526(02)00896-7] [ISI Times Cited: 68]

  5. S. Maruyama*, "Endohedral Metallofullerene in Gas Phase," Endofullerenes: A New Family of Carbon Clusters, (2002), pp. 273-293.[WORD(Lab.Only)]

  6. T. Kimura and S. Maruyama*, "A Molecular Dynamics Simulation of Heterogeneous Nucleation of a Liquid Droplet on Solid Surface," Micro. Thermophys. Eng., (2002), vol. 6, no. 1, pp. 3-13.[WORD(Lab.Only)] [DOI: 10.1080/108939502753428202] [ISI Times Cited: 50]

  7. S. Maruyama* and Y. Shibuta, "Molecular Dynamics in Formation Process of SWNTs," Mol. Cryst. Liq. Cryst., (2002), vol. 387, pp. 87-92.[WORD(Lab.Only)]
    [Publisher PDF] [DOI: 10.1080/10587250215242] [ISI Times Cited: 13]

  8. S. Maruyama*, "FT-ICR Reaction Experiments and Molecular Dynamics Simulations of Precursor Clusters for SWNTs," Perspectives of Fullerene Nanotechnology, (2002), pp. 131-142.[WORD(Lab.Only)] [ISI Times Cited: 4]

2001

2000

  1. S. Maruyama* and T. Kimura, "A Molecular Dynamics Simulation of a Bubble Nucleation on Solid Surface," Int. J. Heat Technol., (2000), vol. 18, no. supplement 1, pp. 69-74.

  2. S. Maruyama*, "Molecular Dynamics Method for Microscale Heat Transfer," Advances in Numerical Heat Transfer, (2000), vol. 2, pp. 189-226.

  3. Y. Bayazitoglu*, S. Maruyama and P. Hos, "Phase Change Studies Molecular Dynamics: A Computer Simulation," Int. J. Heat Technol., (2000), vol. 18, no. supplement 2, pp. 3-16.

1999

  1. M. Shoji, Y. H. Mori and S. Maruyama*, "Chapter 2: Representation of Solid-Liquid-Vapor Phase Interactions," Handbook of Phase Change: Boiling and Condensation, (1999), pp. 41-61.

  2. Y. Yamaguchi and S. Maruyama*, "A Molecular Dynamics Study on the Formation of Metallofullerene," Fullerenes: Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, (1999), vol. 7, pp. 640-646.

  3. S. Maruyama* and T. Kimura, "A Study on Thermal Resistance over a Solid-Liquid Interface by the Molecular Dynamics Method ," Therm. Sci. Eng., (1999), vol. 7, no. 1, pp. 63-68. [Cite: http://www.htsj.or.jp/TSE/TSE07.html#07-01]

  4. A. P. Bhansali, Y. Bayazitoglu* and S. Maruyama, "Molecular Dynamics Simulation of an Evaporating Sodium Droplet," Int. J. Therm. Sci., (1999), vol. 38, no. 1, pp. 66-74.
    [Publisher PDF] [DOI: 10.1016/S0035-3159(99)80017-8] [ISI Times Cited: 20]

  5. Y. Yamaguchi and S. Maruyama*, "A Molecular Dynamics Study on the Formation of Metallofullerene," Eur. Phys. J. D, (1999), vol. 9, no. 1-4, pp. 385-388.
    [Publisher PDF] [DOI: 10.1007/s100530050462] [ISI Times Cited: 54]

1998

  1. S. Maruyama* and Y. Yamaguchi, "A Molecular Dynamics Demonstration of Annealing to a Perfect C60 Structure," Chem. Phys. Lett., (1998), vol. 286, no. 3,4, pp. 343-349.
    [Publisher PDF] [DOI: 10.1016/S0009-2614(98)00103-1] [ISI Times Cited: 81]

  2. Y. Yamaguchi and S. Maruyama*, "A Molecular Dynamics Simulation of the Fullerene Formation Process," Chem. Phys. Lett., (1998), vol. 286, no. 3,4, pp. 336-342.
    [Publisher PDF] [DOI: 10.1016/S0009-2614(98)00102-X] [ISI Times Cited: 129]

  3. S. Maruyama*, T. Kurashige, S. Matsumoto, Y. Yamaguchi and T. Kimura, "Liquid Droplet in Contact with a Solid Surface," Micro. Thermophys. Eng., (1998), vol. 2, no. 1, pp. 49-62.
    [Publisher PDF] [DOI: 10.1080/108939598200105 ] [ISI Times Cited: 84]

1997

  1. G. Chen*, K. E. Goodson, C. Grigoropoulos, M. C. Hipwell, D. Liepman, A. Majumdar, S. Maruyama, T. Thundat, C. L. Tien, N. C. Tien, "Report of Workshop: Thermophysical Phenomena in Microscale Sensors, Devices, and Structures," Micro. Thermophys. Eng., (1997), vol. 1, no. 4, pp. 267-274.
    [Publisher PDF] [DOI: 10.1080/108939597200133 ] [ISI Times Cited: 2]

1990-1996

  1. S. Maruyama* and Y. Yamaguchi, "A Molecular Dynamics Simulation for the Formation Mechanism of Fullerene," Therm. Sci. Eng., (1995), vol. 3, no. 3, pp. 105-109. [Cite: http://www.htsj.or.jp/TSE/TSE03.html#03-03]

  2. S. Maruyama*, S. Matsumoto and A. Ogita, "Surface Phenomena of Molecular Clusters by Molecular Dynamics Method," Therm. Sci. Eng., (1994), vol. 2, no. 1, pp. 77-84. [Cite: http://www.htsj.or.jp/TSE/TSE02.html#02-01]

1986-1989

  1. T. Kimura and S. Maruyama, "Molecular dynamics simulation of water droplet in contact with platinum surface," Proc. 12th Int. Heat Transfer Conf., (2002), pp. 537-542.[WORD(Lab.Only)]

  2. S. G. Kandlikar, S. Maruyama, M. E. Steinke and T. Kimura, "Measurement and Molecular Dynamics Simulation of Contact Angle of Water Droplet on a Platinum Surface," HTD (Am. Soc. Mech. Eng.) (Proc. ASME Heat Transfer Division 2001), (2001), vol. 369, no. 1, pp. 343-348.[WORD(Lab.Only)]



Contact: maruyama (at) photon.t.u-tokyo.ac.jp