A new method for the determination of surface tension from molecular dynamics simulations applied to liquid droplets

doi:10.1088/1674-1056/20/1/016801

中国物理B ›› 2011, Vol. 20 ›› Issue (1): 16801-016801.doi: 10.1088/1674-1056/20/1/016801

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

A new method for the determination of surface tension from molecular dynamics simulations applied to liquid droplets

朱如曾, 闫红

State Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China

收稿日期:2010-03-27 修回日期:2010-07-26 出版日期:2011-01-15 发布日期:2011-01-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 10772189) and the Knowledge Innovation Program of Chinese Academy of Sciences.

A new method for the determination of surface tension from molecular dynamics simulations applied to liquid droplets

Zhu Ru-Zeng(朱如曾)^† and Yan Hong(闫红)

State Key Laboratory of Nonlinear Mechanics (LNM), Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China

Received:2010-03-27 Revised:2010-07-26 Online:2011-01-15 Published:2011-01-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 10772189) and the Knowledge Innovation Program of Chinese Academy of Sciences.

摘要/Abstract

摘要： For the determination of surface tension of liquid droplets by molecular dynamics simulations, the most time-consuming part is the calculation of pressure tensor in the transition layer, which makes it difficult to enhance the precision of the computation. A new method for the calculation of surface tension of liquid droplets to reduce the calculation quantity of pressure tensor in transition layer to the minimum is proposed in this paper. Two thousand particles are taken as example to show how to carry out our scheme.

Abstract: For the determination of surface tension of liquid droplets by molecular dynamics simulations, the most time-consuming part is the calculation of pressure tensor in the transition layer, which makes it difficult to enhance the precision of the computation. A new method for the calculation of surface tension of liquid droplets to reduce the calculation quantity of pressure tensor in transition layer to the minimum is proposed in this paper. Two thousand particles are taken as example to show how to carry out our scheme.

Key words: surface tension, pressure tensor, molecular dynamics simulation, equimolar surface

中图分类号: (Surface tension and related phenomena)

68.03.Cd

68.35.Md (Surface thermodynamics, surface energies)

朱如曾, 闫红. A new method for the determination of surface tension from molecular dynamics simulations applied to liquid droplets[J]. 中国物理B, 2011, 20(1): 16801-016801.

Zhu Ru-Zeng(朱如曾) and Yan Hong(闫红). A new method for the determination of surface tension from molecular dynamics simulations applied to liquid droplets[J]. Chin. Phys. B, 2011, 20(1): 16801-016801.

参考文献 24

[1]	Rowlinson J S and Widom B 1982 wxMolecular Theory of Capillary Clarendon Press (New York: Oxford University Press)
[2]	Tolman R C 1949 wxJ. Chem. Phys.17 333
[3]	Irving J H and Kirkwood J G 1950 wxJ. Chem. Phys.18 17
[4]	Magda J J, Tirrell M and Davis H T 1985 wxJ. Chem. Phys.83 1888
[5]	Croxton C A 1980 wxStatistical Mechanics of the Liquid State. (Bath: John Wiley Press)
[6]	MacDowel L G and Bryk P 2007 wxPhys. Rev. E75 061609
[7]	Binder K 1982 wxPhys. Rev. A25 1699
[8]	Müller M and MacDowel L G 2000 wxMacromolecules33 3902
[9]	Potoff J J and Panagiotopoulos A Z 2000 wxJ. Chem. Phys.112 6411
[10]	Errington J R 2003 wxPhys. Rev. E67 012102
[11]	Milchev A and Binder K 2001 wxJ. Chem. Phys.114 8610
[12]	Müller M and Schick M 1996 wxJ. Chem. Phys.105 8282
[13]	Reiss H, Frisch H L and Lebowitz J L 1959 wxJ. Chem. Phys.31 369
[14]	Henderson J R 1983 wxMol. Phys.50 741
[15]	Bryk P, Roth R, Mecke K R and Dietrich S 2003 wxPhys. Rev. E68 031602
[16]	Gloor G J, Jackson G, Blas F J and de Miguel E 2005 wxJ. Chem. Phys.123 134703
[17]	de Miguel E and Jackson G 2006 wx Mol. Phys.104 3717
[18]	Woodward C E 1990 wxJ. Chem. Phys.94 3183
[19]	Chandler D, McCoy J D and Singer S J 1986 wxJ. Chem. Phys.85 5971
[20]	Helfand E 1972 wxJ. Chem. Phys.56 3592
[21]	Müller M and Macdowel L G 2003 wxJ. Phys.: Condens. Matter15 R609
[22]	Thompson S M, Gubbins K E, Walton J P R B, Chantry R A R and Rowlinson J S 1984 wxJ. Chem. Phys.81 530
[23]	Vrabec J, Kedia G K, Fuchs G and Hasse H 2006 wxMol. Phys.104 1509
[24]	Blokhuis E M and Kuipers J 2006 wxJ.Chem. Phys.124 074701

A new method for the determination of surface tension from molecular dynamics simulations applied to liquid droplets

A new method for the determination of surface tension from molecular dynamics simulations applied to liquid droplets

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 24

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Quan-Yuan Zeng(曾全元), Xiao-Hua Zhang(张小华), and Dao-Bin Ji(纪道斌). Numerical simulation of two droplets impacting upon a dynamic liquid film[J]. 中国物理B, 2022, 31(4): 46801-046801.
[2]	. [J]. 中国物理B, 2021, 30(4): 46501-.
[3]	. [J]. 中国物理B, 2021, 30(1): 16801-.
[4]	吴梁玉, 刘凌波, 韩笑天, 李倩文, 杨卫波. Numerical simulation on dynamic behaviors of bubbles flowing through bifurcate T-junction in microfluidic device[J]. 中国物理B, 2019, 28(10): 104702-104702.
[5]	孟秀清, 陈书林, 方允樟, 寇建龙. Annealing-enhanced interlayer coupling interaction inGaS/MoS₂ heterojunctions[J]. 中国物理B, 2019, 28(7): 78101-078101.
[6]	任晓娜, 夏敏, 燕青芝, 葛昌纯. Full filling of mesoporous carbon nanotubes by aqueous solution at room temperature[J]. 中国物理B, 2019, 28(3): 36801-036801.
[7]	崔树稳, 魏久安, 刘伟伟, 朱如曾, 钱萍. Approximate expression of Young's equation and molecular dynamics simulation for its applicability[J]. 中国物理B, 2019, 28(1): 16801-016801.
[8]	龚恒风, 刘敏, 高飞, 李锐, 严岩, 黄恒, 刘彤, 任啟森. Helium nano-bubble bursting near the nickel surface[J]. 中国物理B, 2017, 26(11): 113401-113401.
[9]	陈宇, 刘桂成, 姜磊, 金志永, 叶锋, 李重基, 王磊, 王波. Icephobic performance on the aluminum foil-based micro-/nanostructured surface[J]. 中国物理B, 2017, 26(4): 46801-046801.
[10]	赵瑞, 梁忠诚. Mechanism of contact angle saturation and an energy-based model for electrowetting[J]. 中国物理B, 2016, 25(6): 66801-066801.
[11]	曹思勤, 韦广红, Jeff Z. Y. Chen. Bending energy of a vesicle to which a small spherical particle adhere: An analytical study[J]. 中国物理B, 2015, 24(9): 98702-098702.
[12]	赵瑞, 刘启超, 王评, 梁忠诚. Contact angle hysteresis in electrowetting on dielectric[J]. 中国物理B, 2015, 24(8): 86801-086801.
[13]	宋保维, 任峰, 胡海豹, 黄桥高. Lattice Boltzmann simulation of liquid–vapor system by incorporating a surface tension term[J]. , 2015, 24(1): 14703-014703.
[14]	闫红, 魏久安, 崔树稳, 朱如曾. Expressions of the radius and the surface tension of surface of tension in terms of the pressure distribution for nanoscale liquid threads[J]. 中国物理B, 2013, 22(12): 126801-126801.
[15]	王小松, 朱如曾. Relation between Tolman length and isothermal compressibility for simple liquids[J]. 中国物理B, 2013, 22(3): 36801-036801.