Applications of molecular dynamics simulation in nonlinear optics

Zhao Ke; Liu Peng-Wei; Han Guang-Chao

doi:10.7498/aps.60.124216

Abstract

Organic nonlinear optical molecular materials have a number of important applications in frequency transformation, electrooptic modulation, two-photon absorption and so on. In this paper, we introduce the main applications of molecular dynamics simulation in theoretical study on nonlinear optical properties of organic molecules, including the electric field poling effects, the local field factors, the nonlinear susceptibilities, and the two-photon absorption. In addition, the important roles played by molecular dynamics simulation in the study of solvent and aggregation effects are also illustrated in combination with the recent research.

Keywords:

Authors and contacts

1.
College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

References

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[103]	Reis H, Papadopoulos M G, Theodorou D N 2001 J. Chem. Phys. 114 876
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[105]
[106]	Nielsena C B, Christiansenc O, Mikkelsen K V, Kongstede J 2007 J. Chem. Phys. 126 154112
[107]
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[111]	Murugan N A, Kongsted J, Rinkevicius Z, gren H 2010 Proc. Natl. Acad. Sci. USA 107 16453
[112]
[113]	Zhao K, Tu Y, Luo Y 2009 J. Phys. Chem. B 113 10271
[114]	Liu K, Wang Y H, Tu Y, gren H, Luo Y 2008 J. Phys. Chem. B 112 4387
[115]
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[117]	Paterson M J, Kongsted J, Christiansen O, Mikkelsend K V, Nielse C B 2006 J. Chem. Phys. 125 184501
[118]	Zhao K, Liu P W, Wang C K, Luo Y 2010 J. Phys. Chem. B 114 10814
[119]
[120]	Car R, Parrinello M 1985 Phys. Rev. Lett. 55 2471
[121]
[122]	Murugan N A, Kongsted J, Rinkevicius Z, Aidas K, gren H 2010 J. Phys. Chem. B 114 13349
[123]
[124]
[125]	Murugan N A, Kongsted J, Rinkevicius Z, gren H 2011 Phys. Chem. Chem. Phys. 13 1290
[126]	Murugan N A, Jha P C, Rinkevicius Z, Ruud K, gren H 2010 J. Chem. Phys. 132 234508
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[129]	Meng S, Ma J 2008 J. Phys. Chem. B 112 4313
[130]
[131]	Meng S, Ma J, Jiang Y S 2007 J. Phys. Chem. B 111 4128
[132]	Wrthner F, Schmidt J, Stolte M, Wortmann R 2006 Angew. Chem. Int. Ed. 45 3842
[133]

Cited By

[1]	Denk W, Strickler J H, Webb W W 1990 Science 248 73
[2]	Khler R H, Cao J, Zipfel W R, Webb W W, Hansen M R 1997 Science 276 2039
[3]
[4]	Ehrlich J E, Wu X L, Lee I Y, Hu Z Y, Roeckel H, Marder S R, Perry J 1997 Opt. Lett. 22 1843
[5]
[6]
[7]	He G S, Zhao C F, Bhawalkar J D, Prasad P N 1995 Appl. Phys. Lett. 67 3703
[8]	Bhawalkar J D, He G S, Prasad P N 1996 Rep. Prog. Phys. 59 1041
[9]
[10]	Parthenopouslos D A, Rentzepis P M 1989 Science 245 843
[11]
[12]	Dvornikov A S, Rentzepis P M 1995 Opt. Commun. 119 341
[13]
[14]	Chung S J, Kim K S, Lin T C, He G S, Swiatkiewicz J, Prasad P N 1999 J. Phys. Chem. B 103 10741
[15]
[16]
[17]	Chung S J, Lin T C, Kim K S, He G S, Swiatkiewicz J, Prasad P N, Baker G A, Bright F V 2001 Chem. Mater. 13 4071
[18]
[19]	Adronov A, Frchet J M J, He G S, Kim K S, Chung S J, Swiatkiewicz J, Prasad P N 2000 Chem. Mater. 12 2838
[20]
[21]	Drobizhev M, Karotki A, Rebane A, Spangler C W 2001 Opt. Lett. 26 1081
[22]	Yang W J, Kim D Y, Kim C H, Jeong M Y, Lee S K, Jeon S J, Cho B R 2004 Org. Lett. 6 1389
[23]
[24]
[25]	Meng F, Li B, Qian S, Chen K, Tian H 2004 Chem. Lett. 33 470
[26]	Drobizhev M, Karotki A, Dzenis Y, Rebane A, Suo Z, Spangler C W 2003 J. Phys. Chem. B 107 7540
[27]
[28]	Porres L, Mongin O, Katan C, Charlot M, Pons T, Mertz J, Blanchard-Dense M 2004 Org. Lett. 6 47
[29]
[30]	Humphrey J L, Kuciauskas D 2006 J. Am. Chem. Soc. 128 3902
[31]
[32]
[33]	Chen W, Li Z R, Wu D, Li Y, Sun C C, Gu F L 2005 J. Am. Chem. Soc. 127 10977
[34]	Albota M, Beljonne D, Bredas J L, Ehrlich J E, Fu J, Heikal A A, Hess S E, Kogej T, Levin M D, Marder S R, Maughon D M, Perry J W, Rckel H, Rumi M, Subramaniam G, Webb W W, Wu X, Xu C 1998 Science 281 1653
[35]
[36]
[37]	Wang C K, Macak P, Luo Y, gren H 2001 J. Chem. Phys. 114 9813
[38]
[39]	Macak P, Luo Y, Norman P, gren H 2000 J. Chem. Phys. 113 7055
[40]
[41]	Nguyen K A, Rogers J E, Slagle J E, Day P N, Kannan R, Tan L S, Fleitz P A, Pachter R 2006 J. Phys. Chem. A 110 13172
[42]
[43]	Nguyen K A, Day P N, Pachter R 2009 J. Phys. Chem. A 113 13943
[44]	Wang C K, Zhao K, Su Y, Ren Y, Zhao X, Luo Y 2003 J. Chem. Phys. 119 1208
[45]
[46]	Sun Y H, Zhao K, Wang C K, Luo Y, Yan Y X, Tao X T, Jiang M H 2004 Chem. Phys. Lett. 394 176
[47]
[48]	Zhao K, Ferrighi L, Frediani L, Wang C W, Luo Y 2007 J. Chem. Phys. 126 204509
[49]
[50]	Zhao K, Sun Y H, Wang C K, Luo Y, Zhang X, Yu X Q, Jiang M H 2005 Acta Phys. Sin. 54 2662 (in Chinese) [赵珂、孙元红、王传奎、罗毅、张献、于晓强、蒋民华 2005 物理学报 54 2662]
[51]
[52]	Luo Y, Norman P, Macak P, gren H 2000 J. Phys. Chem. A 104 4718
[53]
[54]	Tomasi J, Menncci B, Cammi R 2005 Chem. Rev. 105 2999
[55]
[56]	Tomasi J, Persico M 1994 Chem. Rev. 94 2027
[57]
[58]	Dalton L R, Harper W, Robinson B H 1997 Proc. Natl. Acad. Sci. USA 94 4842
[59]
[60]
[61]	Kim S, Ohulchanskyy T Y, Pudavar H E, Pandey R K, Prasad P N 2007 J. Am. Chem. Soc. 129 2669
[62]	DAvino G, Terenziani F, Painelli A 2006 J. Phys. Chem. B 110 25590
[63]
[64]	Collini E, Ferrante C, Bozio R 2005 J. Phys. Chem. B 109 2
[65]
[66]
[67]	Collini E, Ferrante C, Bozio R, Lodib A, Ponterini G 2006 J. Mater. Chem. 16 1573
[68]
[69]	Ray P C, Sainudeen Z 2006 J. Phys. Chem. A 110 12342
[70]	Sainudeen Z, Ray P C 2005 J. Phys. Chem. A 109 9095
[71]
[72]
[73]	Guillaume M, Botek E, Champagne B, Castet F, Ducasse L 2004 J. Chem. Phys. 121 7390
[74]	Ray P C, Leszczynski J 2006 Chem. Phys. Lett. 419 578
[75]
[76]
[77]	Datta A, Pati S K 2003 J. Chem. Phys. 118 8420
[78]
[79]	Beljonne D, Wenseleers W, Zojer E, Vogel H, Pond S J K, Perry J W, Marder S R, Bredas J L 2002 Adv. Funct. Mater. 12 631
[80]	Katan C, Terenziani F, Mongin O, Werts M H V, Porres L, Pons T, Mertz J, Tretiak S, Blanchard-Desce M 2005 J. Phys. Chem. A 109 3024
[81]
[82]
[83]	Terenziani F, Morone M, Gmouh S, Blanchard-Desce M 2006 Chem. Phys. Chem. 7 685
[84]
[85]	Leach A R 2001 Molecular Modeling Principles and Applications (2nd ed) (Harlow: Pearson Education Limited) pp353-393
[86]	Kim W K, Hayden L M 1999 J. Chem. Phys. 111 5212
[87]
[88]
[89]	Tu Y, Luo Y, gren H 2005 J. Phys. Chem. B 109 16730
[90]
[91]	Tu Y, Luo Y, gren H 2006 J. Phys. Chem. B 110 8971
[92]	Tu Y, Zhang Q, gren H 2007 J. Phys. Chem. B 111 3591
[93]
[94]	Zhang Q, Tu Y, Tian H, gren H 2007 J. Phys. Chem. B 111 10645
[95]
[96]
[97]	Reis H, Makowska-Janusika M, Papadopoulos M G 2004 J. Phys. Chem. B 108 8931
[98]	Makowska-Janusik M, Reis H, Papadopoulos M G, Economou I G, Zacharopoulos N 2004 J. Phys. Chem. B 108 588
[99]
[100]
[101]	Janssen R H C, Bomont J M, Theodorou D N, Raptis S, Papadopoulos M G 1999 J. Chem. Phys. 110 6463
[102]
[103]	Reis H, Papadopoulos M G, Theodorou D N 2001 J. Chem. Phys. 114 876
[104]	Zhang Q, Tu Y, Tian H, gren H 2007 J. Chem. Phys. 127 014501
[105]
[106]	Nielsena C B, Christiansenc O, Mikkelsen K V, Kongstede J 2007 J. Chem. Phys. 126 154112
[107]
[108]	Yamaguchi Y, Yokomichi Y, Yokoyama S, Mashiko S 2001 J. Mol. Struct. (Theochem.) 545 187
[109]
[110]
[111]	Murugan N A, Kongsted J, Rinkevicius Z, gren H 2010 Proc. Natl. Acad. Sci. USA 107 16453
[112]
[113]	Zhao K, Tu Y, Luo Y 2009 J. Phys. Chem. B 113 10271
[114]	Liu K, Wang Y H, Tu Y, gren H, Luo Y 2008 J. Phys. Chem. B 112 4387
[115]
[116]
[117]	Paterson M J, Kongsted J, Christiansen O, Mikkelsend K V, Nielse C B 2006 J. Chem. Phys. 125 184501
[118]	Zhao K, Liu P W, Wang C K, Luo Y 2010 J. Phys. Chem. B 114 10814
[119]
[120]	Car R, Parrinello M 1985 Phys. Rev. Lett. 55 2471
[121]
[122]	Murugan N A, Kongsted J, Rinkevicius Z, Aidas K, gren H 2010 J. Phys. Chem. B 114 13349
[123]
[124]
[125]	Murugan N A, Kongsted J, Rinkevicius Z, gren H 2011 Phys. Chem. Chem. Phys. 13 1290
[126]	Murugan N A, Jha P C, Rinkevicius Z, Ruud K, gren H 2010 J. Chem. Phys. 132 234508
[127]
[128]
[129]	Meng S, Ma J 2008 J. Phys. Chem. B 112 4313
[130]
[131]	Meng S, Ma J, Jiang Y S 2007 J. Phys. Chem. B 111 4128
[132]	Wrthner F, Schmidt J, Stolte M, Wortmann R 2006 Angew. Chem. Int. Ed. 45 3842
[133]

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Vol. 60, Issue 12 - 2011-06-20

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