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Molecular Perspective on Solutions and Liquid Mixtures from Modelling and Experiment

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Soft Matter Systems for Biomedical Applications

Part of the book series: Springer Proceedings in Physics ((SPPHY,volume 266))

Abstract

Liquid solutions and mixtures are part of our everyday lives and also important for their chemical and industrial applications. While considered fairly unattractive substances when kept in bottles and containers, their behavior as molecules can be completely the opposite, continuously attracting scientists to explain it better. Very strong repulsive and attractive interactions between the molecules can create most intriguing local structures, aggregates and complexes, whose spatial organization is often difficult to rationalize. Also, the same mixture can behave completely differently depending on the composition ratio, affecting strongly its macroscopic properties. To gain insight into the complex world of binary liquid mixtures, deep eutectic solvents and ionic liquid systems, combined theoretical and experimental studies are necessary. In this chapter we introduce the methodology of computer simulations and illustrate with several examples of the often-unexpected behavior of many liquid mixtures.

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Abbreviations

BBGKY:

Bogolyubov-Born-Green-Kirkwood-Yvon

CG:

Coarse-grained

FF :

Force field

GAFF :

Amber General Force Field

ILs:

Ionic liquids

LqE :

Low-q excess

KFV :

Key feature vectors

MC:

Monte Carlo

MD :

Molecular Dynamics

MM :

Molecular Mechanics

NMR :

Nuclear Magnetic Resonance

NPT:

Isothermal–isobaric ensemble

PGM :

Platinum group metal

RDF :

Radial distribution function

SAXS :

X-ray scattering

SDF :

Spatial distribution functions

THF :

Tetrahydrofuran

VP :

Voronoi polyhedron

H E :

Excess molar enthalpies

R G :

Radius of gyration

R H :

Hydrodynamic radius

V E :

Excess molar volumes

BMB :

bis(mandelato)-borate

BOB :

bis(oxalato)-borate

DBE :

di-n-butyl ether

DME :

1,2-Dimethoxyethane

DMSO :

Dimethyl sulfoxide

EAN:

Ethylammonium nitrate

NMP :

N-methyl-2-pyrrolidone

P6,6,6,14:

trihexyl(tetradecyl)phosphonium

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Acknowledgements

S. Perepelytsya acknowledges the support from the National Academy of Sciences of Ukraine (project 0117U000240) F. Mocci thanks the Regione Sardegna for support, grant number RASSR 81788 and MIUR, Project PRIN2017 “CANDL2” (Grant 2017W75RAE). A. Laaksonen also thanks the Swedish Research Council for support (Project No. 2019-03865) and for a partial support by a grant from the Ministry of Research and Innovation of Romania (CNCS-UEFISCDI, Project No. PN-III-P4- P4-ID-PCCF-2016-0050, within PNCDI III. Many simulations described were performed using resources provided by the Swedish National Infrastructure for Computing (SNIC) at PDC, HPC2N and NSC.

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Authors and Affiliations

  1. Department of Chemical and Geological Sciences, University of Cagliari, 09042, Monserrato, Italy

    Leon de Villiers Engelbrecht & Francesca Mocci

  2. Division of Physical Chemistry, Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, 10691, Stockholm, Sweden

    Yonglei Wang & Aatto Laaksonen

  3. Bogolyubov Institute for Theoretical Physics of the National Academy of Sciences of Ukraine, Kyiv, 03143, Ukraine

    Sergiy Perepelytsya

  4. Centre of Advanced Research in Bionanoconjugates and Biopolymers “Petru Poni” Institute of Macromolecular Chemistry, 700487, Iasi, Romania

    Tudor Vasiliu & Aatto Laaksonen

  5. Laboratory of Materials-Oriented and Chemical Engineering, Centre of Advanced Research in Bionanoconjugates and Biopolymers, Nanjing Tech University, Nanjing, 210009, People’s Republic of China

    Aatto Laaksonen

Authors
  1. Leon de Villiers Engelbrecht
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  2. Francesca Mocci
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  3. Yonglei Wang
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  4. Sergiy Perepelytsya
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  5. Tudor Vasiliu
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  6. Aatto Laaksonen
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Corresponding authors

Correspondence to Francesca Mocci or Aatto Laaksonen .

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Editors and Affiliations

  1. Taras Shevchenko National University of Kyiv, Kyiv, Ukraine

    Leonid Bulavin

  2. National Academy of Science of Ukraine, Biocolloidal Chemistry Institute named after F.D. Ovharenko, Kyiv, Ukraine

    Nikolai Lebovka

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Engelbrecht, .d., Mocci, F., Wang, Y., Perepelytsya, S., Vasiliu, T., Laaksonen, A. (2022). Molecular Perspective on Solutions and Liquid Mixtures from Modelling and Experiment. In: Bulavin, L., Lebovka, N. (eds) Soft Matter Systems for Biomedical Applications. Springer Proceedings in Physics, vol 266. Springer, Cham. https://doi.org/10.1007/978-3-030-80924-9_3

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