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Volumn 134, Issue 17, 2011, Pages

Cutoff radius effect of the isotropic periodic sum and Wolf method in liquid-vapor interfaces of water

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION METHODS; CUTOFF RADIUS; ELECTROSTATIC POTENTIALS; INTERFACIAL CONFIGURATIONS; INTERFACIAL PROPERTY; INTERFACIAL SYSTEMS; ISOTROPIC PERIODIC SUM METHODS; LIQUID-VAPOR INTERFACE; NONPOLAR MOLECULES; POLAR MOLECULES; WATER SURFACE; WATER-VAPOR INTERFACE;

EID: 79957462395     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3578473     Document Type: Article
Times cited : (39)

References (33)
  • 1
    • 16244378905 scopus 로고    scopus 로고
    • A severe artifact in simulation of liquid water using a long cut-off length: Appearance of a strange layer structure
    • DOI 10.1016/j.cplett.2005.02.073, PII S000926140500271X
    • Y. Yonetani, Chem. Phys. Lett. 406, 49 (2005). 10.1016/j.cplett.2005.02. 073 (Pubitemid 40454444)
    • (2005) Chemical Physics Letters , vol.406 , Issue.1-3 , pp. 49-53
    • Yonetani, Y.1
  • 5
    • 0036776358 scopus 로고    scopus 로고
    • Structure and dynamics of liquid water with different long-range interaction truncation and temperature control methods in molecular dynamics simulations
    • DOI 10.1002/jcc.10117
    • P. Mark and L. Nilsson, J. Comput. Chem. 23, 1211 (2002). 10.1002/jcc.10117 (Pubitemid 35009213)
    • (2002) Journal of Computational Chemistry , vol.23 , Issue.13 , pp. 1211-1219
    • Mark, P.1    Nilsson, L.2
  • 7
    • 34547648534 scopus 로고    scopus 로고
    • Liquid water simulation: A critical examination of cutoff length
    • DOI 10.1063/1.2198208
    • Y. Yonetani, J. Chem. Phys. 124, 204501 (2006). 10.1063/1.2198208 (Pubitemid 43838623)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.20 , pp. 204501
    • Yonetani, Y.1
  • 8
    • 0001317269 scopus 로고
    • 10.1063/1.462271
    • B. Smit, J. Chem. Phys. 96, 8639 (1992). 10.1063/1.462271
    • (1992) J. Chem. Phys. , vol.96 , pp. 8639
    • Smit, B.1
  • 10
    • 0037145195 scopus 로고    scopus 로고
    • Thermodynamic and transport properties of simple fluids using lattice sums: Bulk phases and liquid-vapour interface
    • DOI 10.1080/00268970210121669
    • J. Lopez-Lemus and J. Alejandre, Mol. Phys. 100, 2983 (2002). 10.1080/00268970210121669 (Pubitemid 35446161)
    • (2002) Molecular Physics , vol.100 , Issue.18 , pp. 2983-2992
    • Lopez-Lemus, J.1    Alejandre, J.2
  • 11
    • 84977266737 scopus 로고
    • 10.1002/and19213690304
    • P. P. Ewald, Ann. Phys. 64, 253 (1921). 10.1002/andp.19213690304
    • (1921) Ann. Phys. , vol.64 , pp. 253
    • Ewald, P.P.1
  • 12
    • 33745299454 scopus 로고    scopus 로고
    • Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics
    • DOI 10.1063/1.2206581
    • C. J. Fennell and J. D. Gezelter, J. Chem. Phys. 124, 234104 (2006). 10.1063/1.2206581 (Pubitemid 43938884)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.23 , pp. 234104
    • Fennell, C.J.1    Gezelter, J.D.2
  • 15
    • 0037126423 scopus 로고    scopus 로고
    • Enhancement of the wolf damped Coulomb potential: Static, dynamic, and dielectric properties of liquid water from molecular simulation
    • DOI 10.1021/jp025949h
    • D. Zahn, B. Schilling, and S. M. Kast, J. Phys. Chem. B 106, 10725 (2002). 10.1021/jp025949h (Pubitemid 35410269)
    • (2002) Journal of Physical Chemistry B , vol.106 , Issue.41 , pp. 10725-10732
    • Zahn, D.1    Schilling, B.2    Kast, S.M.3
  • 17
    • 22944443583 scopus 로고    scopus 로고
    • Isotropic periodic sum: A method for the calculation of long-range interactions
    • DOI 10.1063/1.1836733, 044107
    • X. Wu and B. R. Brooks, J. Chem. Phys. 122, 044107 (2005). 10.1063/1.1836733 (Pubitemid 41047582)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.4 , pp. 1-18
    • Wu, X.1    Brooks, B.R.2
  • 18
    • 34648823288 scopus 로고    scopus 로고
    • Cutoff radius effect of isotropic periodic sum method for transport coefficients of Lennard-Jones liquid
    • DOI 10.1063/1.2775929
    • K. Takahashi, K. Yasuoka, and T. Narumi, J. Chem. Phys. 127, 114511 (2007). 10.1063/1.2775929 (Pubitemid 47462024)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.11 , pp. 114511
    • Takahashi, K.1    Yasuoka, K.2    Narumi, T.3
  • 20
    • 67650752136 scopus 로고    scopus 로고
    • 10.1063/1.3160730
    • X. Wu and B. R. Brooks, J. Chem. Phys. 131, 024107 (2009). 10.1063/1.3160730
    • (2009) J. Chem. Phys. , vol.131 , pp. 024107
    • Wu, X.1    Brooks, B.R.2
  • 21
    • 80855159115 scopus 로고    scopus 로고
    • Cutoff radius effect of the isotropic periodic sum method for polar molecules in a bulk water system
    • (in press).
    • K. Takahashi, T. Narumi, and K. Yasuoka, Cutoff radius effect of the isotropic periodic sum method for polar molecules in a bulk water system., Mol. Simul. (in press).
    • Mol. Simul.
    • Takahashi, K.1    Narumi, T.2    Yasuoka, K.3
  • 23
    • 34249092918 scopus 로고    scopus 로고
    • Long-range lennard-jones and electrostatic interactions in interfaces: Application of the isotropic periodic sum method
    • DOI 10.1021/jp068767m
    • J. B. Klauda, X. Wu, R. W. Pastor, and B. R. Brooks, J. Phys. Chem. B 111, 4393 (2007). 10.1021/jp068767m (Pubitemid 46787633)
    • (2007) Journal of Physical Chemistry B , vol.111 , Issue.17 , pp. 4393-4400
    • Klauda, J.B.1    Wu, X.2    Pastor, R.W.3    Brooks, B.R.4
  • 24
    • 54849427314 scopus 로고    scopus 로고
    • 10.1063/1.2992601
    • X. Wu and B. R. Brooks, J. Chem. Phys. 129, 154115 (2008). 10.1063/1.2992601
    • (2008) J. Chem. Phys. , vol.129 , pp. 154115
    • Wu, X.1    Brooks, B.R.2
  • 28
    • 77955196282 scopus 로고    scopus 로고
    • Stanford, USA, 22-24 Aug..
    • M. Taiji, HOT CHIPS 16, Stanford, USA, 22-24 Aug. 2004.
    • (2004) Hot Chips 16
    • Taiji, M.1
  • 30
    • 1242346370 scopus 로고
    • H. J. C. Berendsen, 10.1021/j100308a038
    • H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987). 10.1021/j100308a038
    • (1987) J. Phys. Chem. , vol.91 , pp. 6269
    • Grigera, J.R.1    Straatsma, T.P.2
  • 32
    • 34247324361 scopus 로고    scopus 로고
    • Surface tension of the most popular models of water by using the test-area simulation method
    • DOI 10.1063/1.2715577
    • C. Vega and E. Miguel, J. Chem. Phys. 126, 154707 (2007). 10.1063/1.2715577 (Pubitemid 46644954)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.15 , pp. 154707
    • Vega, C.1    De Miguel, E.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.