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First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes Read chapter Read first chapter

2012 | OriginalPaper | Chapter

Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes

Authors : Luigi Delle Site, Christian Holm, Nico F. A. van der Vegt

Published in: Multiscale Molecular Methods in Applied Chemistry

Publisher: Springer Berlin Heidelberg

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Abstract

We review recent work on scale-bridging modeling approaches applied to aqueous electrolytes and polyelectrolytes, connecting the local quantum chemical details to classical statistical and thermodynamics properties. We discuss solvation and pairing of ions in water, ways to include solvent degrees of freedom in effective ion–ion interactions, and coarse-grained simulations of polyelectrolytes including dielectric boundary effects.

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previous chapter Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields
next chapter Coarse-Grained Modeling for Macromolecular Chemistry
Footnotes
1
The results discussed here were produced with the version 3.9.2 of the CPMD code. CPMD, Copyright IBM Corp. 1990–2004, Copyright MPI für Festkörperforschung Stuttgart 1997–2001/http://​www.​cpmd.​org.
 
Literature
1.
2.
3.
4.
5.
6.
Schravendijk P, van der Vegt N, Delle Site L, Kremer K (2005) ChemPhysChem 6:1866CrossRef
7.
Ghiringhelli LM, Hess B, van der Vegt NFA, Delle Site L (2008) J Am Chem Soc 130:13460CrossRef
8.
Schravendijk P, Ghiringhelli LM, Delle Site L, van der Vegt NFA (2007) J Phys Chem C 111:2631CrossRef
9.
10.
Ensing B, Nielsen SO, Moore PB, Klein ML, Parrinello M (2007) J Chem Theory Comput 3:1100CrossRef
11.
12.
13.
Seinfeld JH, Pandis SN (1998) Atmospheric chemistry and physics. Wiley, New York
14.
15.
16.
17.
18.
19.
Suzuki K, Sorimachi H (1998) FEBS Lett 1–4:433
20.
21.
22.
Lightstone FC, Schwegler E, Hood RQ, Gygi F, Galli G (2001) Chem Phys Lett 343:549CrossRef
23.
24.
Lightstone FC, Schwegler E, Allesch M, Gygi F, Galli G (2005) Chem Phys Chem 6:1CrossRef
25.
26.
27.
Jalilihvand F, Spångberg D, Lindqvist-Reis P, Hermansson K, Persson I, Sandström M (2001) J Am Chem Soc 123:431CrossRef
28.
29.
McLain S, Imberti S, Soper AK, Botti A, Bruni F, Ricci MA (2006) Phys Rev B 74:094201CrossRef
30.
31.
32.
33.
34.
35.
Asthagiri D, Pratt LR, Paulaitis ME, Rempe SB (2004) J Am Chem Soc 126:1285CrossRef
36.
37.
38.
39.
40.
41.
42.
43.
44.
45.
46.
47.
Lambeth BP, Junghans C, Kremer K, Clementi C, Delle Site L (2010) J Chem Phys 133:221101
48.
49.
Babiaczyk WI, Bonella S, Guidoni L, Ciccotti G (2010) J Phys Chem B 114:15018CrossRef
50.
Kunz W, Lo Nostro P, Ninham BW (2004) The present state of affairs with Hofmeister series. Curr Opin Colloid Interface Sci 9:1–18CrossRef
51.
Zhang YJ, Cremer PS (2006) Interactions between macromolecules and ions. Curr Opin Chem Biol 10:658–663CrossRef
52.
Ball P (2008) Water as an active constituent in cell biology. Chem Rev 108:74–108CrossRef
53.
Kunz W (2010) Specific ion effects. World Scientific, Singapore
54.
Zhang YJ, Cremer PS (2010) Chemistry of Hofmeister anions and osmolytes. Annu Rev Phys Chem 61:63–83CrossRef
55.
Harmandaris VA, Adhikari NP, van der Vegt NFA, Kremer K (2006) Hierarchical modeling of polystyrene: from atomistic to coarse grained simulations. Macromolecules 39:6708–6719CrossRef
56.
van der Vegt NFA, Peter C, Kremer K (2008) Structure based coarse- and fine-graining in soft matter simulations. Chapter 25 in: Coarse graining of condensed phase and biomolecular systems. Voth GA (ed), Chapman and Hall/CRC Press, Taylor and Francis Group
57.
Schwierz N, Horinek D, Netz RR (2010) Reversed anionic Hofmeister series: the interplay of surface charge and surface polarity. Langmuir 26:7370–7379CrossRef
58.
Holm C, Joanny JF, Kremer K, Netz RR, Reineker P, Seidel C, Vilgis TA, Winkler RG (2004) Polyelectrolyte theory. Adv Polym Sci 166:67–111
59.
Lund M, Jungwirth P, Woodward CE (2008) Ion specific protein assembly and hydrophobic surface forces. Phys Rev Lett 100:258105CrossRef
60.
Rasaiah JC, Friedman HL (1968) Integral equation methods in computation of equilibrium properties of ionic solutions. J Chem Phys 48:2742–2752CrossRef
61.
Diamond RM (1963) Aqueous solution behavior of large univalent ions - a new type of ion pairing. J Phys Chem 67:2513–2517CrossRef
62.
Hess B, van der Vegt NFA (2007) Solvent-averaged potentials for alkali-, earth alkali-, and alkylammonium halide aqueous solutions. J Chem Phys 127:234508CrossRef
63.
Collins KD (1997) Charge density-dependent strength of hydration and biological structure. Biophys J 72:65–76CrossRef
64.
Collins KD, Neilson GW, Enderby JE (2007) Ions in water: characterizing the forces that control chemical processes and biological structure. Biophys Chem 128:95–104CrossRef
65.
Fennell CJ, Bizjak A, Vlachy V, Dill KA (2009) Ion pairing in molecular simulations of aqueous alkali halide solutions. J Phys Chem B 113:6782–6791CrossRef
66.
van Gunsteren WF, Bakowies D et al (2006) Biomolecular modeling: goals, problems, perspectives. Angew Chem Int Ed 45:4064–4092CrossRef
67.
Hess B, van der Vegt NFA (2006) Hydration thermodynamic properties of amino acid analogues: a systematic comparison of biomolecular force fields and water models. J Phys Chem B 110:17616–17626CrossRef
68.
Hess B, Holm C, van der Vegt NFA (2006) Osmotic coefficients of NaCl(aq) force fields. J Chem Phys 124:164509CrossRef
69.
Weerasinghe S, Smith PE (2003) A Kirkwood-Buff derived force field for sodium chloride in water. J Chem Phys 119:11342–11349CrossRef
70.
Hess B, van der Vegt NFA (2009) Cation specific binding with protein surface charges. Proc Natl Acad Sci USA 106:13296–13300CrossRef
71.
Fyta M, Kalcher I, Dzubiella J, Vrbka L, Netz RR (2010) Ionic force field optimization based on single-ion and ion-pair solvation properties. J Chem Phys 132:024911CrossRef
72.
Klasczyk B, Knecht V (2010) Kirkwood-Buff derived force field for alkali chlorides in simple point charge water. J Chem Phys 132:024109CrossRef
73.
Kalcher I, Dzubiella J (2009) Structure-thermodynamics relation of electrolyte solutions. J Chem Phys 130:134507CrossRef
74.
Pitzer KS, Mayorga G (1973) Thermodynamics of electrolytes. II. Activity and osmotic coefficients for strong electrolytes with one or both ions univalent. J Phys Chem 77:2300–2308CrossRef
75.
Hess B, Holm C, van der Vegt N (2006) Modeling multibody effects in ionic solutions with a concentration dependent dielectric constant. Phys Rev Lett 96:147801CrossRef
76.
Kirkwood JG, Buff FP (1951) The statistical mechanical theory of solutions 1. J Chem Phys 19:774–777CrossRef
77.
Ben-Naim A (2006) Molecular theory of solutions. Oxford University Press, New York
78.
Ganguly P, Schravendijk P, Hess B, van der Vegt NFA (2011) Ion pairing in aqueous electrolyte solutions with biologically relevant anions. J. Phys. Chem. B 115: 3734–3739
79.
Voth GA (ed) (2009) Coarse-graining of condensed phase and biomolecular systems. CRC Press, Boca Raton
80.
Mullinax JW, Noid WGJ (2009) Chem Phys 131:104110
81.
Allen EC, Rutledge GCJ (2009) Chem Phys 130:034904
82.
Mognetti BM, Virnau P, Yelash L, Paul W, Binder K, Mueller M, Mac-Dowell LGJ (2009) Chem Phys 130:044101
83.
Murtola T, Karttunen M, Vattulainen IJ (2009) Chem Phys 131:055101
84.
Villa A, Peter C, van der Vegt NFA (2010) Transferability of nonbonded interaction potentials for coarse grained simulations: benzene in water. J Chem Theory Comput 6:2434–2444CrossRef
85.
Lyubartsev AP, Laaksonen A (1997) Osmotic and activity coefficients from effective potentials for hydrated ions. Phys Rev E 55:5689–5696CrossRef
86.
Wei J, Li C, van der Vegt NFA, Peter C (2011) Transferability of coarse grained potentials: implicit solvent models for hydrated ions. J Chem Theory Comput, Doi:10.​1021/​ct2001396
87.
Jungwirth P, Tobias DJ (2006) Specific ion effects at the air/water interface. Chem Rev 106:1259–1281CrossRef
88.
Smith PE (1999) Computer simulation of cosolvent effects on hydrophobic hydration. J Phys Chem B 103:525–534CrossRef
89.
Kalra A, Tugcu N, Cramer SM, Garde S (2001) Salting-in and salting-out of hydrophobic solutes in aqueous salt solutions. J Phys Chem B 105:6380–6386CrossRef
90.
van der Vegt NFA, van Gunsteren WF (2004) Entropic contributions in cosolvent binding to hydrophobic solutes in water. J Phys Chem B 108:1056–1064CrossRef
91.
van der Vegt NFA, Trzesniak D, Kasumaj B, van Gunsteren WF (2004) Energy-entropy compensation in the transfer of nonpolar solutes from water to cosolvent/water mixtures. ChemPhysChem 5:144–1477CrossRef
92.
Godawat R, Jamadagni SN, Garde S (2009) Characterizing hydrophobicity of interfaces by using cavity formation, solute binding, and water correlations. Proc Natl Acad Sci USA 106:15119–15124CrossRef
93.
Jamadagni SN, Godawat R, Garde S (2009) How surface wettability affects the binding, folding, and dynamics of hydrophobic polymers at interfaces. Langmuir 25:13092–13099CrossRef
94.
Villa A, Peter C, van der Vegt NFA (2009) Self-assembling dipeptides: conformational sampling in solvent-free coarse-grained simulation. Phys Chem Chem Phys 11:2077–2086CrossRef
95.
Lee ME, van der Vegt NFA (2006) Does urea denature hydrophobic interactions? J Am Chem Soc 128:4948–4949CrossRef
96.
Wu JZ, Prausnitz JM (2008) Pairwise hydrophobic effect for alkanes in water. Proc Natl Acad Sci USA 105:9512–9515CrossRef
97.
Harmandaris VA, Reith D, van der Vegt NFA, Kremer K (2007) Comparison between coarse-graining models for polymer systems: two mapping schemes for polystyrene. Macromol Chem Phys 208:2109–2120CrossRef
98.
Fritz D, Harmandaris VA, Kremer K, van der Vegt NFA (2009) Coarse-grained polymer melts based on isolated atomistic chains: simulation of polystyrene of different tacticities. Macromolecules 42:7579–7588CrossRef
99.
Fritz D, Herbers CR, Kremer K, van der Vegt NFA (2009) Hierarchical modeling of polymer permeation. Soft Matter 5:4556–4563CrossRef
100.
Leon S, van der Vegt N, Delle Site L, Kremer K (2005) Bisphenol-A-polycarbonate: entanglement analysis from coarse-grained MD simulations. Macromolecules 38:8078–8092CrossRef
101.
Hess B, Leon S, van der Vegt NFA, Kremer K (2006) Long time polymer trajectories from coarse grained simulations: bisphenol-A-polycarbonate. Soft Matter 2:409–414CrossRef
102.
Harmandaris VA, Kremer K (2009) Dynamics of polystyrene melts through hierarchical multiscale simulations. Macromolecules 42:791–802CrossRef
103.
Marcon V, Fritz D, van der Vegt NFA (2011) Hierarchical modelling of polystyrene surfaces (in preparation)
104.
Reith D, Putz M, Müller-Plathe F (2003) Deriving effective mesoscale potentials from atomistic simulations. J Comput Chem 24:1624–1636CrossRef
105.
Rühle V, Junghans C, Lukyanov A, Kremer K, Andrienko D (2009) Versatile object-oriented toolkit for coarse-graining applications. J Chem Theory Comput 5:3211–3223CrossRef
106.
Fritz D (2009) Coarse-graining methods and polymer dynamics. PhD Thesis, University of Mainz
107.
Carbone P, Karimi-Varzaneh HA, Chem X, Müller-Plathe F (2008) Transferability of coarse-grained force fields: the polymer case. J Chem Phys 128:064904CrossRef
108.
Villa A, van der Vegt NFA, Peter C (2009) Self-assembling dipeptides: including solvent degrees of freedom in a coarse-grained model. Phys Chem Chem Phys 11:2068–2076CrossRef
109.
Yesylevskyy SO, Schäfer LV, Sengupta D, Marrink SJ (2010) Polarizable water model for the coarse-Grained MARTINI force field. PLoS Comput Biol 6:e1000810CrossRef
110.
Wu Z, Cui Q, Yethiraj A (2010) Coarse-grained model for water: the importance of electrostatic interactions. J Phys Chem B 114:10524–10529CrossRef
111.
112.
113.
114.
115.
116.
117.
Dünweg B, Stevens MJ, Kremer K (1995) In: Binder K (ed) Monte Carlo and molecular dynamics simulations in polymer science. Oxford University Press, New York
118.
Holm C, Rehahn M, Oppermann W, Ballauff M (2004) Adv Polym Sci 166:1–27
119.
120.
121.
122.
123.
124.
125.
126.
127.
128.
129.
130.
Deserno M, Holm C (2001) Cell-model and Poisson-Boltzmann-theory: a brief introduction. In: Holm C, Kékicheff P, Podgornik R (eds) Electrostatic effects in soft matter and biophysics, volume 46 of NATO science series II – mathematics, physics and chemistry. Kluwer, Dordrecht
131.
Blaul J, Wittemann M, Ballauff M, Rehahn M (2000) J Phys Chem B 104:7077–7081CrossRef
132.
Deserno M, Holm C, Blaul J, Ballauff M, Rehahn M (2001) Eur Phys J E 5:97–103CrossRef
133.
134.
135.
136.
137.
Dünweg B, Ladd AJC (2009) Adv Poly Sci 221:89–166
138.
Gompper G, Ihle T, Kroll DM, Winkler RG (2009) Adv Poly Sci 221:1–87
139.
Slater GW, Holm C, Chubynsky MV, de Haan HW, Dubé A, Grass K, Hickey OA, Kingsburry C, Sean D, Shendruk TN, Zhan L (2009) Electrophoresis 30:792–818CrossRef
140.
Grass K, Böhme U, Scheler U, Cottet H, Holm C (2008) Phys Rev Lett 100:096104CrossRef
141.
142.
143.
144.
145.
146.
Liu H, Zhu Y, Maginn E (2010) Macromolecules 43:48054813
147.
148.
149.
150.
151.
152.
153.
154.
155.
156.
157.
158.
159.
Horinek D, Serr A, Geisler M, Pirzer T, Slotta U, Lud SQ, Garrido JA, Scheibel T, Hugel T, Netz RR (2008) Proc Natl Acad Sci 105:2842–2847CrossRef
160.
161.
Qiao B, Cerdá JJ, Holm C (2011) Macromolecules 44:1707–1718
162.
163.
164.
165.
166.
167.
168.
169.
Panchagnula V, Jeon J, Rusling JF, Dobrynin AV (2005) Langmuir 21:1118–1125CrossRef
170.
171.
172.
Kovacevic D, van der Burgh S, de Keizer A, Stuart MAC (2002) Langmuir 18:5607–5612CrossRef
173.
Gopinadhan M, Ahrens H, Gunther JU, Steitz R, Helm CA (2005) Macromolecules 38:5228–5235CrossRef
174.
175.
176.
Tanchak OM, Yager KG, Fritzsche H, Harroun T, Katsaras J, Barrett CJ (2008) J Chem Phys 129:084901CrossRef
177.
178.
Buron CC, Filiatre C, Membrey F, Bainier C, Charraut D, Foissy A (2007) Colloids Surf A 305:105–111CrossRef
179.
180.
181.
182.
183.
El Haitami AE, Martel D, Ball V, Nguyen HC, Gonthier E, Labbe P, Voegel JC, Schaaf P, Senger B, Boulmedais F (2009) Langmuir 25:2282–2289CrossRef
184.
Muller M, Meier-Haack J, Schwarz S, Buchhammer HM, Eichhorn EJ, Janke A, Kessler B, Nagel J, Oelmann M, Reihs T, Lunkwitz K (2004) J Adhes 80:521–547CrossRef
185.
Gopinadhan M, Ivanova O, Ahrens H, Günther JU, Steitz R, Helm CA (2007) J Phys Chem B 111:8426–8434CrossRef
186.
187.
188.
189.
190.
191.
192.
Neff PA, Wunderlich BK, von Klitzing R, Bausch AR (2007) Langmuir 23:4048–4052CrossRef
193.
Schönhoff M, Ball V, Bausch AR, Dejugnat C, Delorme N, Glinel K, von Klitzing R, Steitz R (2007) Colloids Surf A 303:14–29CrossRef
194.
195.
196.
197.
198.
199.
Tyagi S, Süzen M, Sega M, Barbosa M, Kantorovich SS, Holm C (2010) J Chem Phys 132:154112CrossRef
200.
201.
202.
203.
204.
205.
206.
Keyser UF, Koeleman BN, van Dorp S, Krapf D, Smeets RMM, Lemay SG, Dekker NH, Dekker C (2006) Nat Phys 2:473–477CrossRef
207.
208.
van Dorp S, Keyser UF, Dekker NH, Dekker C, Lemay SG (2009) Nat Phys 5:347–351CrossRef
209.
210.
211.
Gracheva ME, Xiong A, Aksimentiev A, Schulten K, Timp G, Leburton JP (2006) Nanotechnology 17:622–633CrossRef
212.
213.
214.
Melchionna S, Bernaschi M, Fyta M, Kaxiras E, Succi S (2009) Phys Rev E 79:30901CrossRef
215.
216.
217.
Metadata
Title
Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes
Authors
Luigi Delle Site
Christian Holm
Nico F. A. van der Vegt
Copyright Year
2012
Publisher
Springer Berlin Heidelberg
Book
Multiscale Molecular Methods in Applied Chemistry

Print ISBN: 978-3-642-24967-9

Electronic ISBN: 978-3-642-24968-6

Copyright Year: 2012

DOI
https://doi.org/10.1007/128_2011_168

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