Abstract
The old and challenging problem of dealing with the interaction between condensed matter systems and intense external electric fields are currently evolving in an impressive way. In fact, the growth of the computational resources allows for accurate first-principles numerical calculations showing unprecedented predictive power. We review the phenomenological evidence that has recently emerged from state-of-the-art ab initio molecular dynamics simulations in describing how static electric fields can be exploited to manipulate matter and possibly design novel compounds or materials, obtain new exotic properties, and achieve more efficient reaction yields. In particular, we show the microscopic behavior of simple molecular liquids (water, methanol, and simple mixtures), under the action of static and homogeneous electric fields, showing different shades of the effects produced by the application of the latter. In addition, ab initio molecular dynamics approaches are coupled with advanced free energy methods, that currently represents a unique technique for adequately treating, reproducing, and predicting both molecular mechanisms and chemical reaction networks triggered when matter is exposed to the action of intense electric fields.
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References
English NJ, Waldron CJ (2015) Phys Chem Chem Phys 17:12407
de Pomerai D et al (2003) FEBS Lett 543:93
Porcelli M et al (1997) FEBS Lett 402:102
Aragones AC et al (2016) Nature 531:88
Futera CJ, English NJ (2017) J Chem Phys 147:031102
Marx D, Hutter J (2009) Ab initio molecular dynamics: basic theory and advanced methods. Cambridge University Press, Cambridge
Umari P, Pasquarello A (2002) Phys Rev Lett 89:157602
Berry MV (1994) Proc R Soc Lond A 392:45
King-Smith RD, Vanderbilt D (1993) Phys Rev B 47:1651
Resta R (1994) Rev Mod Phys 66:899
Desiraju G, Vittal J, Ramanan A (2011) Crystal engigneering: a textbook. World Scientific, New Jersey, London
Nunes RW, Vanderbilt D (1994) Phys Rev Lett 73:712
Nunes RW, Gonze X (2001) Phys Rev B 63:155107
Resta R (1998) Phys Rev Lett 80:1800
Wannier GH (1960) Phys Rev 117:432
Nenciu G (1991) Rev Mod Phys 63:91
Gonze X et al (1995) Phys Rev Lett 74:4035
Gonze X et al (1997) Phys Rev Lett 78:294
Pietrucci F (2017) Rev Phys 2:32
Laio A, Parrinello M (2002) Proc Natl Acad Sci USA 99:12562
Barducci A et al (2008) Phys Rev Lett 100:020603
Torrie GM, Valleau JP (1977) J Comput Phys 23:187
Kumar S et al (1992) J Comput Chem 13(13):1011
Ferrenberg AM, Swendsen RH (1989) Phys Rev Lett 63:1195
Bennet CJ (1976) J Comput Phys 22:245
Shirts MR, Chodera JD (2008) J Chem Phys 129:124105
Branduardi D et al (2007) J Chem Phys 126:054103
Branduardi D et al (2011) J Chem Theory Comput 7:539
Gallet G et al (2012) J Chem Theory Comput 8:4029
Saitta AM et al (2015) Proc Natl Acad Sci USA 112:E343–E344
Pietrucci F, Andreoni W (2014) J Chem Theory Comput 10:913
Pietrucci F, Saitta AM (2015) Proc Natl Acad Sci USA 112:15030
Cassone G et al (2017) Chem Sci 8:2329
Sprik M (2000) Chem Phys 258:139
Saitta AM, Saija F (2014) Proc Natl Acad Sci USA 111:13768
Cassone G et al (2017) Sci Rep 7:6901
Cassone G et al (2018) Chem Commun 54:3211–3214
Giannozzi P et al (2009) J Phys Condens Matter 21:395502
Bonomi M et al (2009) Comput Phys Commun 180:1961
Rappe AM et al (1990) Phys Rev B 44:13175
Perdew JP et al (1997) Phys Rev Lett 77:3865; Ibidem Phys Rev Lett 78:1396
Becke AD (1988) Phys Rev A 38:3098; Lee C et al (1988) Phys Rev B 37:785
Grimme S (2006) J Comput Chem 27:1787
Bolhuis PG et al (2002) Ann Rev Phys Chem 53:291
Marzari N et al (2012) Rev Mod Phys 84:1419
Miller SL (1953) Science 117:528
Bada JL (2004) Earth Plan Sci Lett 226:1
Miyakawa S et al (2002) Proc Natl Acad Sci USA 99:14628
Kim JH et al (2004) Appl Catal A General 264:37
Yaripour F et al (2005) Catal Commun 6:542
Yaripour F et al (2005) Catal Commun 6:147
Song W et al (2002) J Am Chem Soc 124:3844
Olah GA et al (2009) J Org Chem 74:487
Cassone G et al (2015) J Chem Phys 142:054502
Sellner B et al (2013) J Phys Chem B 117:10869
Reischl B et al (2009) Mol Phys 107:495
Bronstein Y et al (2016) Phys Rev B 93:024104
Laporte S et al (2015) Phys Chem Chem Phys 17:20382
Price D, Halley JW (1983) J Electroanal Chem 159:347
Kreuzer J (1991) Surf Sci 246:336
Schmickler W (1995) Surf Sci 335:416
Stuve EM (2012) Chem Phys Lett 519–520:1
Hammadi Z et al (2012) Appl Phys Lett 101:243110
Lee WK et al (2013) Nano Res 6:767
Shaik S et al (2016) Nat Chem 8:1091
Balke N et al (2017) Nanotechnology 28:065704
Geissler PL et al (2001) Science 291:2121
Olsson MHM et al (2006) Phil Trans R Soc B 361:1417
Nitzan A (2006) Chemical dynamics in condensed phases. Oxford University Press
Orr-Ewing AJ (2014) J Chem Phys 140:090901
Nguyen VS et al (2013) J Phys Chem A 117:2543
Guido CA et al (2012) J Chem Theory Comput 9:28
Ma C et al (2014) J Phys Chem Lett 5:1672–1677
Geissler PL et al (1999) J Phys Chem B 103:3706
Ensing B et al (2006) Acc Chem Res 39:73
Prasad BR et al (2013) J Phys Chem B 117:153
Nguyen VS et al (2011) J Phys Chem A 115:841
Iglesias E, Montenegro L (1996) J Chem Soc Faraday T 92:1205
Chaudhuri C et al (2001) J Phys Chem A 105:8906
Saitta AM et al (2012) Phys Rev Lett 108:207801
Crim FF (2012) Faraday Discuss 157:9
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Cassone, G., Pietrucci, F., Saija, F., Saitta, A.M. (2019). Free Energy Calculations of Electric Field-Induced Chemistry. In: Goldman, N. (eds) Computational Approaches for Chemistry Under Extreme Conditions. Challenges and Advances in Computational Chemistry and Physics, vol 28. Springer, Cham. https://doi.org/10.1007/978-3-030-05600-1_5
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