Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride
Copper ions play crucial roles in many enzymatic and aqueous processes. A critical analysis of the fundamental properties of copper complexes is essential to understand their impact on a wide range of chemical interactions. However the study of copper complexes is complicated by the presence of stro...
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Published in | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 114; no. 10; pp. 3556 - 3568 |
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Main Authors | , , , , , , |
Format | Journal Article |
Language | English |
Published |
United States
American Chemical Society
18.03.2010
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Abstract | Copper ions play crucial roles in many enzymatic and aqueous processes. A critical analysis of the fundamental properties of copper complexes is essential to understand their impact on a wide range of chemical interactions. However the study of copper complexes is complicated by the presence of strong polarization and charge transfer effects, multiple oxidation states, and quantum effects like Jahn−Teller distortions. These complications make the experimental observations difficult to interpret. In order to provide a computationally inexpensive yet reliable method for simulation of aqueous-phase copper chemistry, ReaxFF reactive force field parameters have been developed. The force field parameters have been trained against a large set of DFT-derived energies for condensed-phase copper−chloride clusters as well as chloride/water and copper−chloride/water clusters sampled from molecular dynamics (MD) simulations. The parameters were optimized by iteratively training them against configurations generated from ReaxFF MD simulations that are performed multiple times with improved sets of parameters. This cycle was repeated until the ReaxFF results were in accordance with the DFT-derived values. We have performed MD simulations on chloride/water and copper−chloride/water systems to validate the optimized force field. The structural properties of the chloride/water system are in accord with previous experimental and computational studies. The properties of copper−chloride/water agreed with the experimental observations including evidence of the Jahn−Teller distortion. The results of this study demonstrate the applicability of ReaxFF for the precise characterization of aqueous copper chloride. This force field provides a base for the design of a computationally inexpensive tool for the investigation of various properties and functions of metal ions in industrial, environmental, and biological environments. |
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AbstractList | Copper ions play crucial roles in many enzymatic and aqueous processes. A critical analysis of the fundamental properties of copper complexes is essential to understand their impact on a wide range of chemical interactions. However the study of copper complexes is complicated by the presence of strong polarization and charge transfer effects, multiple oxidation states, and quantum effects like Jahn-Teller distortions. These complications make the experimental observations difficult to interpret. In order to provide a computationally inexpensive yet reliable method for simulation of aqueous-phase copper chemistry, ReaxFF reactive force field parameters have been developed. The force field parameters have been trained against a large set of DFT-derived energies for condensed-phase copper-chloride clusters as well as chloride/water and copper-chloride/water clusters sampled from molecular dynamics (MD) simulations. The parameters were optimized by iteratively training them against configurations generated from ReaxFF MD simulations that are performed multiple times with improved sets of parameters. This cycle was repeated until the ReaxFF results were in accordance with the DFT-derived values. We have performed MD simulations on chloride/water and copper-chloride/water systems to validate the optimized force field. The structural properties of the chloride/water system are in accord with previous experimental and computational studies. The properties of copper-chloride/water agreed with the experimental observations including evidence of the Jahn-Teller distortion. The results of this study demonstrate the applicability of ReaxFF for the precise characterization of aqueous copper chloride. This force field provides a base for the design of a computationally inexpensive tool for the investigation of various properties and functions of metal ions in industrial, environmental, and biological environments. Copper ions play crucial roles in many enzymatic and aqueous processes. A critical analysis of the fundamental properties of copper complexes is essential to understand their impact on a wide range of chemical interactions. However the study of copper complexes is complicated by the presence of strong polarization and charge transfer effects, multiple oxidation states, and quantum effects like Jahn−Teller distortions. These complications make the experimental observations difficult to interpret. In order to provide a computationally inexpensive yet reliable method for simulation of aqueous-phase copper chemistry, ReaxFF reactive force field parameters have been developed. The force field parameters have been trained against a large set of DFT-derived energies for condensed-phase copper−chloride clusters as well as chloride/water and copper−chloride/water clusters sampled from molecular dynamics (MD) simulations. The parameters were optimized by iteratively training them against configurations generated from ReaxFF MD simulations that are performed multiple times with improved sets of parameters. This cycle was repeated until the ReaxFF results were in accordance with the DFT-derived values. We have performed MD simulations on chloride/water and copper−chloride/water systems to validate the optimized force field. The structural properties of the chloride/water system are in accord with previous experimental and computational studies. The properties of copper−chloride/water agreed with the experimental observations including evidence of the Jahn−Teller distortion. The results of this study demonstrate the applicability of ReaxFF for the precise characterization of aqueous copper chloride. This force field provides a base for the design of a computationally inexpensive tool for the investigation of various properties and functions of metal ions in industrial, environmental, and biological environments. |
Author | Doren, Douglas J van Duin, Adri C. T Goddard, William A Mueller, Jonathan E Rahaman, Obaidur Bryantsev, Vyacheslav S Solares, Santiago D |
Author_xml | – sequence: 1 givenname: Obaidur surname: Rahaman fullname: Rahaman, Obaidur – sequence: 2 givenname: Adri C. T surname: van Duin fullname: van Duin, Adri C. T – sequence: 3 givenname: Vyacheslav S surname: Bryantsev fullname: Bryantsev, Vyacheslav S – sequence: 4 givenname: Jonathan E surname: Mueller fullname: Mueller, Jonathan E – sequence: 5 givenname: Santiago D surname: Solares fullname: Solares, Santiago D – sequence: 6 givenname: William A surname: Goddard fullname: Goddard, William A – sequence: 7 givenname: Douglas J surname: Doren fullname: Doren, Douglas J email: doren@udel.edu |
BackLink | https://www.ncbi.nlm.nih.gov/pubmed/20180586$$D View this record in MEDLINE/PubMed |
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Cites_doi | 10.1021/jp801082q 10.1021/ja00275a013 10.1021/jp804373p 10.1016/j.chemphys.2004.11.034 10.1016/S0010-8545(00)80445-2 10.1021/cr00019a014 10.1039/B301709E 10.1126/science.1171753 10.1103/PhysRevB.37.785 10.1063/1.476640 10.1063/1.478009 10.1016/S0146-6380(02)00247-4 10.1016/0301-0104(89)80095-3 10.1063/1.464913 10.1021/jp076775c 10.1002/cphc.200300659 10.1016/0039-6028(77)90377-6 10.1016/S0009-2541(99)00200-4 10.1039/pc9918800045 10.1039/b502427g 10.1063/1.1493770 10.1016/0263-7855(96)00018-5 10.1017/CBO9780511524769 10.1063/1.1711596 10.1063/1.474638 10.1007/s00214-008-0440-9 10.1246/bcsj.71.1305 10.1021/jp074891+ 10.1063/1.461206 10.1021/jp056868z 10.1021/jp0460184 10.1016/S0009-2614(99)01362-7 10.1016/S0016-7037(01)00867-5 10.1021/jp004368u 10.1007/s11244-008-9096-x 10.1063/1.1624362 10.1063/1.1377875 10.1107/S0909049506037800 10.1063/1.1614224 10.1016/S0009-2614(00)01110-6 10.1021/ic00164a029 10.1021/ic0400639 10.1021/jp709896w 10.1021/jp051450m 10.1126/science.1058190 10.1063/1.1412249 10.1021/ja805471a 10.1016/j.cplett.2005.01.017 10.1016/S0022-0728(99)00048-0 10.1007/s11244-006-0074-x 10.1021/jp802134x 10.1016/j.theochem.2004.06.013 10.1016/0039-6028(95)00996-5 10.1021/jp0556153 10.1039/b200698g 10.1021/j100332a061 10.1126/science.291.5505.856 10.1016/S0016-7037(01)00614-7 10.1016/j.susc.2007.12.023 10.1039/B209240A 10.1021/jp0276303 10.1021/jp046244d 10.2138/am.2006.1940 10.1021/ja052067y 10.1103/PhysRevLett.77.3865 10.1073/pnas.0701699104 10.1021/jp0561064 10.1021/ja050980t |
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References | Blumberger J. (ref20/cit20) 2008; 130 Chenoweth K. (ref34/cit34) 2005; 127 Strachan A. (ref31/cit31) 2003 Laage D. (ref74/cit74) 2007; 104 Bersuker I. B. (ref3/cit3) 2006 Cabaleiro-Lago E. M. (ref66/cit66) 2002; 117 Garcia J. (ref6/cit6) 1989; 132 Zhang Q. (ref33/cit33) 2004 Han S. S. (ref36/cit36) 2005; 109 Ojwang’ J. G. O. (ref48/cit48) 2008 Ohtaki H. (ref70/cit70) 1993; 93 Humphrey W. (ref79/cit79) 1996; 14 Strachan A. (ref38/cit38) 2005 Doll K. (ref63/cit63) 2000; 317 Raymand D. (ref49/cit49) 2008; 602 Chenoweth K. (ref45/cit45) 2008; 112 Amira S. (ref18/cit18) 2005; 7 van Duin A. C. T. (ref51/cit51) 2008; 112 Pavelka M. (ref2/cit2) 2008; 112 Benfatto M. (ref11/cit11) 2002 van Duin A. C. T. (ref54/cit54) 2003; 107 Goddard W. A. (ref41/cit41) 2006; 38 Lundstrom M. (ref28/cit28) 2007; 3 Broekmann P. (ref62/cit62) 1999; 467 Smith D. W. (ref22/cit22) 1976; 21 Becke A. D. (ref56/cit56) 1993; 98 Neilson G. W. (ref72/cit72) 1991; 88 Chaboy J. (ref9/cit9) 2006; 13 Powell D. H. (ref7/cit7) 1991; 95 Fulton J. L. (ref24/cit24) 2000; 330 Frank P. (ref12/cit12) 2005; 44 Persson I. (ref8/cit8) 2002 Gutberlet A. (ref68/cit68) 2009; 324 Pavelka M. (ref1/cit1) 2006; 110 Collings M. D. (ref23/cit23) 2000; 167 van Duin A. C. T. (ref30/cit30) 2001; 105 Pasquarello A. (ref13/cit13) 2001; 291 Milet A. (ref65/cit65) 2001; 115 Kameda Y. (ref71/cit71) 1998; 71 Heuft J. M. (ref73/cit73) 2003; 119 Burda J. V. (ref17/cit17) 2004; 683 Bryantsev V. S. (ref21/cit21) 2008; 112 Tongraar A. (ref77/cit77) 2005; 403 Pavelka M. (ref19/cit19) 2005; 312 Goddard W. A. (ref46/cit46) 2008; 50 Chenoweth K. (ref44/cit44) 2008; 112 Buehler M. J. (ref40/cit40) 2006 Schwenk C. F. (ref14/cit14) 2003; 4 Schwenk C. F. (ref16/cit16) 2003; 119 Nomura M. (ref4/cit4) 1988; 92 DAngelo P. (ref29/cit29) 1997; 107 Lee C. T. (ref55/cit55) 1988; 37 Brugger J. (ref25/cit25) 2001; 65 Mortier W. J. (ref53/cit53) 1986; 108 van Duin A. C. T. (ref39/cit39) 2005; 127 Cheung S. (ref35/cit35) 2005; 109 Goddard P. J. (ref60/cit60) 1977; 67 Beagley B. (ref5/cit5) 1989; 1 Kropman M. F. (ref76/cit76) 2001; 115 Tongraar A. (ref69/cit69) 2003; 5 Wood R. H. (ref59/cit59) 1999; 110 Kropman M. F. (ref75/cit75) 2001; 291 Archibald S. M. (ref26/cit26) 2002; 66 Perdew J. P. (ref57/cit57) 1996; 77 Walter W. K. (ref61/cit61) 1996; 348 van Duin A. C. T. (ref32/cit32) 2003; 34 Re S. (ref64/cit64) 1998; 109 Ramette R. W. (ref78/cit78) 1983; 22 ref58/cit58 Zhu R. (ref52/cit52) 2008; 120 Nielson K. D. (ref37/cit37) 2005; 109 Schwenk C. F. (ref15/cit15) 2003 Chaboy J. (ref10/cit10) 2006 Berry A. J. (ref27/cit27) 2006; 91 van Duin A. C. T. (ref50/cit50) 2008; 112 Ludwig J. (ref42/cit42) 2006; 110 Ojwang J. G. O. (ref47/cit47) 2008 Odde S. (ref67/cit67) 2004; 120 Vashishta P. (ref43/cit43) 2006; 110 |
References_xml | – start-page: 128 year: 2008 ident: ref47/cit47 publication-title: J. Chem. Phys. contributor: fullname: Ojwang J. G. O. – volume: 112 start-page: 11414 year: 2008 ident: ref50/cit50 publication-title: J. Phys. Chem. A doi: 10.1021/jp801082q contributor: fullname: van Duin A. C. T. – volume: 108 start-page: 4315 year: 1986 ident: ref53/cit53 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja00275a013 contributor: fullname: Mortier W. J. – volume: 112 start-page: 9104 year: 2008 ident: ref21/cit21 publication-title: J. Phys. Chem. A doi: 10.1021/jp804373p contributor: fullname: Bryantsev V. S. – volume: 312 start-page: 193 year: 2005 ident: ref19/cit19 publication-title: Chem. Phys. doi: 10.1016/j.chemphys.2004.11.034 contributor: fullname: Pavelka M. – volume: 21 start-page: 93 year: 1976 ident: ref22/cit22 publication-title: Coord. Chem. Rev. doi: 10.1016/S0010-8545(00)80445-2 contributor: fullname: Smith D. W. – volume: 93 start-page: 1157 year: 1993 ident: ref70/cit70 publication-title: Chem. Rev. doi: 10.1021/cr00019a014 contributor: fullname: Ohtaki H. – start-page: 1286 year: 2003 ident: ref15/cit15 publication-title: Chem. Commun. doi: 10.1039/B301709E contributor: fullname: Schwenk C. F. – volume: 324 start-page: 1545 year: 2009 ident: ref68/cit68 publication-title: Science doi: 10.1126/science.1171753 contributor: fullname: Gutberlet A. – volume: 37 start-page: 785 year: 1988 ident: ref55/cit55 publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.37.785 contributor: fullname: Lee C. T. – volume: 109 start-page: 973 year: 1998 ident: ref64/cit64 publication-title: J. Chem. Phys. doi: 10.1063/1.476640 contributor: fullname: Re S. – volume: 110 start-page: 1329 year: 1999 ident: ref59/cit59 publication-title: J. Chem. Phys. doi: 10.1063/1.478009 contributor: fullname: Wood R. H. – volume: 34 start-page: 515 year: 2003 ident: ref32/cit32 publication-title: Org. Geochem. doi: 10.1016/S0146-6380(02)00247-4 contributor: fullname: van Duin A. C. T. – volume: 132 start-page: 295 year: 1989 ident: ref6/cit6 publication-title: Chem. Phys. doi: 10.1016/0301-0104(89)80095-3 contributor: fullname: Garcia J. – ident: ref58/cit58 – volume: 98 start-page: 5648 year: 1993 ident: ref56/cit56 publication-title: J. Chem. Phys. doi: 10.1063/1.464913 contributor: fullname: Becke A. D. – volume: 112 start-page: 3133 year: 2008 ident: ref51/cit51 publication-title: J. Phys. Chem. A doi: 10.1021/jp076775c contributor: fullname: van Duin A. C. T. – volume: 4 start-page: 931 year: 2003 ident: ref14/cit14 publication-title: ChemPhysChem doi: 10.1002/cphc.200300659 contributor: fullname: Schwenk C. F. – volume: 67 start-page: 180 year: 1977 ident: ref60/cit60 publication-title: Surf. Sci. doi: 10.1016/0039-6028(77)90377-6 contributor: fullname: Goddard P. J. – volume: 1 start-page: 2395 year: 1989 ident: ref5/cit5 publication-title: J. Phys.: Condens. Matter contributor: fullname: Beagley B. – volume: 167 start-page: 65 year: 2000 ident: ref23/cit23 publication-title: Chem. Geol. doi: 10.1016/S0009-2541(99)00200-4 contributor: fullname: Collings M. D. – volume: 88 start-page: 45 year: 1991 ident: ref72/cit72 publication-title: Annu. Rep. Prog. Chem., Sect. C: Phys. Chem. doi: 10.1039/pc9918800045 contributor: fullname: Neilson G. W. – start-page: 129 year: 2008 ident: ref48/cit48 publication-title: J. Chem. Phys. contributor: fullname: Ojwang’ J. G. O. – volume: 7 start-page: 2874 year: 2005 ident: ref18/cit18 publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/b502427g contributor: fullname: Amira S. – volume: 117 start-page: 3160 year: 2002 ident: ref66/cit66 publication-title: J. Chem. Phys. doi: 10.1063/1.1493770 contributor: fullname: Cabaleiro-Lago E. M. – volume: 14 start-page: 33 year: 1996 ident: ref79/cit79 publication-title: J. Mol. Graphics doi: 10.1016/0263-7855(96)00018-5 contributor: fullname: Humphrey W. – volume-title: The Jahn-Teller effect year: 2006 ident: ref3/cit3 doi: 10.1017/CBO9780511524769 contributor: fullname: Bersuker I. B. – volume: 120 start-page: 9524 year: 2004 ident: ref67/cit67 publication-title: J. Chem. Phys. doi: 10.1063/1.1711596 contributor: fullname: Odde S. – volume: 107 start-page: 2807 year: 1997 ident: ref29/cit29 publication-title: J. Chem. Phys. doi: 10.1063/1.474638 contributor: fullname: DAngelo P. – volume: 120 start-page: 479 year: 2008 ident: ref52/cit52 publication-title: Theor. Chem. Acc. doi: 10.1007/s00214-008-0440-9 contributor: fullname: Zhu R. – volume: 71 start-page: 1305 year: 1998 ident: ref71/cit71 publication-title: Bull. Chem. Soc. Jpn. doi: 10.1246/bcsj.71.1305 contributor: fullname: Kameda Y. – volume: 112 start-page: 256 year: 2008 ident: ref2/cit2 publication-title: J. Phys. Chem. A doi: 10.1021/jp074891+ contributor: fullname: Pavelka M. – volume: 95 start-page: 9258 year: 1991 ident: ref7/cit7 publication-title: J. Chem. Phys. doi: 10.1063/1.461206 contributor: fullname: Powell D. H. – volume: 110 start-page: 4795 year: 2006 ident: ref1/cit1 publication-title: J. Phys. Chem. A doi: 10.1021/jp056868z contributor: fullname: Pavelka M. – volume: 109 start-page: 851 year: 2005 ident: ref35/cit35 publication-title: J. Phys. Chem. A doi: 10.1021/jp0460184 contributor: fullname: Cheung S. – volume: 317 start-page: 282 year: 2000 ident: ref63/cit63 publication-title: Chem. Phys. Lett. doi: 10.1016/S0009-2614(99)01362-7 contributor: fullname: Doll K. – volume: 66 start-page: 1611 year: 2002 ident: ref26/cit26 publication-title: Geochim. Cosmochim. Acta doi: 10.1016/S0016-7037(01)00867-5 contributor: fullname: Archibald S. M. – volume: 105 start-page: 9396 year: 2001 ident: ref30/cit30 publication-title: J. Phys. Chem. A doi: 10.1021/jp004368u contributor: fullname: van Duin A. C. T. – volume: 50 start-page: 2 year: 2008 ident: ref46/cit46 publication-title: Top. Catal. doi: 10.1007/s11244-008-9096-x contributor: fullname: Goddard W. A. – volume: 119 start-page: 11788 year: 2003 ident: ref73/cit73 publication-title: J. Chem. Phys. doi: 10.1063/1.1624362 contributor: fullname: Heuft J. M. – volume: 115 start-page: 349 year: 2001 ident: ref65/cit65 publication-title: J. Chem. Phys. doi: 10.1063/1.1377875 contributor: fullname: Milet A. – volume: 13 start-page: 471 year: 2006 ident: ref9/cit9 publication-title: J. Synchrotron Radiat. doi: 10.1107/S0909049506037800 contributor: fullname: Chaboy J. – volume: 119 start-page: 9523 year: 2003 ident: ref16/cit16 publication-title: J. Chem. Phys. doi: 10.1063/1.1614224 contributor: fullname: Schwenk C. F. – volume: 330 start-page: 300 year: 2000 ident: ref24/cit24 publication-title: Chem. Phys. Lett. doi: 10.1016/S0009-2614(00)01110-6 contributor: fullname: Fulton J. L. – start-page: 69 year: 2004 ident: ref33/cit33 publication-title: Phys. Rev. B contributor: fullname: Zhang Q. – start-page: 122 year: 2005 ident: ref38/cit38 publication-title: J. Chem. Phys. contributor: fullname: Strachan A. – volume: 22 start-page: 3323 year: 1983 ident: ref78/cit78 publication-title: Inorg. Chem. doi: 10.1021/ic00164a029 contributor: fullname: Ramette R. W. – start-page: 65 year: 2002 ident: ref11/cit11 publication-title: Phys. Rev. B contributor: fullname: Benfatto M. – volume: 44 start-page: 1922 year: 2005 ident: ref12/cit12 publication-title: Inorg. Chem. doi: 10.1021/ic0400639 contributor: fullname: Frank P. – volume: 112 start-page: 1040 year: 2008 ident: ref44/cit44 publication-title: J. Phys. Chem. A doi: 10.1021/jp709896w contributor: fullname: Chenoweth K. – volume: 109 start-page: 4575 year: 2005 ident: ref36/cit36 publication-title: J. Phys. Chem. A doi: 10.1021/jp051450m contributor: fullname: Han S. S. – volume: 291 start-page: 2118 year: 2001 ident: ref75/cit75 publication-title: Science doi: 10.1126/science.1058190 contributor: fullname: Kropman M. F. – volume: 115 start-page: 8942 year: 2001 ident: ref76/cit76 publication-title: J. Chem. Phys. doi: 10.1063/1.1412249 contributor: fullname: Kropman M. F. – volume: 3 start-page: 447 year: 2007 ident: ref28/cit28 publication-title: Acta Metall. Slovaca contributor: fullname: Lundstrom M. – volume: 130 start-page: 16065 year: 2008 ident: ref20/cit20 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja805471a contributor: fullname: Blumberger J. – volume: 403 start-page: 314 year: 2005 ident: ref77/cit77 publication-title: Chem. Phys. Lett. doi: 10.1016/j.cplett.2005.01.017 contributor: fullname: Tongraar A. – volume: 467 start-page: 307 year: 1999 ident: ref62/cit62 publication-title: J. Electroanal. Chem. doi: 10.1016/S0022-0728(99)00048-0 contributor: fullname: Broekmann P. – volume: 38 start-page: 93 year: 2006 ident: ref41/cit41 publication-title: Top. Catal. doi: 10.1007/s11244-006-0074-x contributor: fullname: Goddard W. A. – volume: 112 start-page: 14645 year: 2008 ident: ref45/cit45 publication-title: J. Phys. Chem. C doi: 10.1021/jp802134x contributor: fullname: Chenoweth K. – volume: 683 start-page: 183 year: 2004 ident: ref17/cit17 publication-title: J. Mol. Struct.: THEOCHEM doi: 10.1016/j.theochem.2004.06.013 contributor: fullname: Burda J. V. – start-page: 96 year: 2006 ident: ref40/cit40 publication-title: Phys. Rev. Lett. contributor: fullname: Buehler M. J. – volume: 348 start-page: 115 year: 1996 ident: ref61/cit61 publication-title: Surf. Sci. doi: 10.1016/0039-6028(95)00996-5 contributor: fullname: Walter W. K. – volume: 110 start-page: 3727 year: 2006 ident: ref43/cit43 publication-title: J. Phys. Chem. B doi: 10.1021/jp0556153 contributor: fullname: Vashishta P. – start-page: 1256 year: 2002 ident: ref8/cit8 publication-title: J. Chem. Soc., Dalton Trans. doi: 10.1039/b200698g contributor: fullname: Persson I. – volume: 92 start-page: 6157 year: 1988 ident: ref4/cit4 publication-title: J. Phys. Chem. doi: 10.1021/j100332a061 contributor: fullname: Nomura M. – volume: 291 start-page: 856 year: 2001 ident: ref13/cit13 publication-title: Science doi: 10.1126/science.291.5505.856 contributor: fullname: Pasquarello A. – start-page: 91 year: 2003 ident: ref31/cit31 publication-title: Phys. Rev. Lett. contributor: fullname: Strachan A. – volume: 65 start-page: 2691 year: 2001 ident: ref25/cit25 publication-title: Geochim. Cosmochim. Acta doi: 10.1016/S0016-7037(01)00614-7 contributor: fullname: Brugger J. – volume: 602 start-page: 1020 year: 2008 ident: ref49/cit49 publication-title: Surf. Sci. doi: 10.1016/j.susc.2007.12.023 contributor: fullname: Raymand D. – volume: 5 start-page: 357 year: 2003 ident: ref69/cit69 publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/B209240A contributor: fullname: Tongraar A. – volume: 107 start-page: 3803 year: 2003 ident: ref54/cit54 publication-title: J. Phys. Chem. A doi: 10.1021/jp0276303 contributor: fullname: van Duin A. C. T. – volume: 109 start-page: 493 year: 2005 ident: ref37/cit37 publication-title: J. Phys. Chem. A doi: 10.1021/jp046244d contributor: fullname: Nielson K. D. – start-page: 124 year: 2006 ident: ref10/cit10 publication-title: J. Chem. Phys. contributor: fullname: Chaboy J. – volume: 91 start-page: 1773 year: 2006 ident: ref27/cit27 publication-title: Am. Mineral. doi: 10.2138/am.2006.1940 contributor: fullname: Berry A. J. – volume: 127 start-page: 11053 year: 2005 ident: ref39/cit39 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja052067y contributor: fullname: van Duin A. C. T. – volume: 77 start-page: 3865 year: 1996 ident: ref57/cit57 publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.77.3865 contributor: fullname: Perdew J. P. – volume: 104 start-page: 11167 year: 2007 ident: ref74/cit74 publication-title: Proc. Natl. Acad. Sci. U.S.A. doi: 10.1073/pnas.0701699104 contributor: fullname: Laage D. – volume: 110 start-page: 4274 year: 2006 ident: ref42/cit42 publication-title: J. Phys. Chem. B doi: 10.1021/jp0561064 contributor: fullname: Ludwig J. – volume: 127 start-page: 7192 year: 2005 ident: ref34/cit34 publication-title: J. Am. Chem. Soc. doi: 10.1021/ja050980t contributor: fullname: Chenoweth K. |
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Snippet | Copper ions play crucial roles in many enzymatic and aqueous processes. A critical analysis of the fundamental properties of copper complexes is essential to... |
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SubjectTerms | A: Molecular Structure, Quantum Chemistry, General Theory Chlorides - chemistry Copper - chemistry Hydroxides - chemistry Molecular Conformation Molecular Dynamics Simulation Quantum Theory Surface Properties Water - chemistry |
Title | Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride |
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