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    Rights statement: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth and Design, copyright © 2018 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.cgd.8b00160

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Why Do Some Molecules Form Hydrates or Solvates?

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Why Do Some Molecules Form Hydrates or Solvates? / Boothroyd, Simon; Kerridge, Andrew; Broo, Anders et al.
In: Crystal Growth and Design, Vol. 18, No. 3, 07.03.2018, p. 1903-1908.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

Harvard

Boothroyd, S, Kerridge, A, Broo, A, Buttar, D & Anwar, J 2018, 'Why Do Some Molecules Form Hydrates or Solvates?', Crystal Growth and Design, vol. 18, no. 3, pp. 1903-1908. https://doi.org/10.1021/acs.cgd.8b00160

APA

Vancouver

Boothroyd S, Kerridge A, Broo A, Buttar D, Anwar J. Why Do Some Molecules Form Hydrates or Solvates? Crystal Growth and Design. 2018 Mar 7;18(3):1903-1908. Epub 2018 Feb 5. doi: 10.1021/acs.cgd.8b00160

Author

Boothroyd, Simon ; Kerridge, Andrew ; Broo, Anders et al. / Why Do Some Molecules Form Hydrates or Solvates?. In: Crystal Growth and Design. 2018 ; Vol. 18, No. 3. pp. 1903-1908.

Bibtex

@article{c6e5da19b16d4d13b2d44e1674ad0bf4,
title = "Why Do Some Molecules Form Hydrates or Solvates?",
abstract = "The discovery of solvates (crystal structures where the solvent is incorporated into the lattice) dates back to the dawn of chemistry. The phenomenon is ubiquitous, with important applications ranging from the development of pharmaceuticals to the potential capture of CO2 from the atmosphere. Despite this interest, we still do not fully understand why some molecules form solvates. We have employed molecular simulations using simple models of solute and solvent molecules whose interaction parameters could be modulated at will to access a universe of molecules that do and do not form solvates. We investigated the phase behavior of these model solute–solvent systems as a function of solute–solvent affinity, molecule size ratio, and solute concentration. The simulations demonstrate that the primary criterion for solvate formation is that the solute–solvent affinity must be sufficient to overwhelm the solute–solute and solvent–solvent affinities. Strong solute–solvent affinity in itself is not a sufficient condition for solvate formation: in the absence of such strong affinity, a solvate may still form provided that the self-affinities of the solute and the solvent are weaker in relative terms. We show that even solvent-phobic molecules can be induced to form solvates by virtue of a pΔV potential arising either from a more efficient packing or because of high pressure overcoming the energy penalty.",
author = "Simon Boothroyd and Andrew Kerridge and Anders Broo and David Buttar and Jamshed Anwar",
note = "This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth and Design, copyright {\textcopyright} 2018 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.cgd.8b00160",
year = "2018",
month = mar,
day = "7",
doi = "10.1021/acs.cgd.8b00160",
language = "English",
volume = "18",
pages = "1903--1908",
journal = "Crystal Growth and Design",
issn = "1528-7483",
publisher = "American Chemical Society",
number = "3",

}

RIS

TY - JOUR

T1 - Why Do Some Molecules Form Hydrates or Solvates?

AU - Boothroyd, Simon

AU - Kerridge, Andrew

AU - Broo, Anders

AU - Buttar, David

AU - Anwar, Jamshed

N1 - This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth and Design, copyright © 2018 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.cgd.8b00160

PY - 2018/3/7

Y1 - 2018/3/7

N2 - The discovery of solvates (crystal structures where the solvent is incorporated into the lattice) dates back to the dawn of chemistry. The phenomenon is ubiquitous, with important applications ranging from the development of pharmaceuticals to the potential capture of CO2 from the atmosphere. Despite this interest, we still do not fully understand why some molecules form solvates. We have employed molecular simulations using simple models of solute and solvent molecules whose interaction parameters could be modulated at will to access a universe of molecules that do and do not form solvates. We investigated the phase behavior of these model solute–solvent systems as a function of solute–solvent affinity, molecule size ratio, and solute concentration. The simulations demonstrate that the primary criterion for solvate formation is that the solute–solvent affinity must be sufficient to overwhelm the solute–solute and solvent–solvent affinities. Strong solute–solvent affinity in itself is not a sufficient condition for solvate formation: in the absence of such strong affinity, a solvate may still form provided that the self-affinities of the solute and the solvent are weaker in relative terms. We show that even solvent-phobic molecules can be induced to form solvates by virtue of a pΔV potential arising either from a more efficient packing or because of high pressure overcoming the energy penalty.

AB - The discovery of solvates (crystal structures where the solvent is incorporated into the lattice) dates back to the dawn of chemistry. The phenomenon is ubiquitous, with important applications ranging from the development of pharmaceuticals to the potential capture of CO2 from the atmosphere. Despite this interest, we still do not fully understand why some molecules form solvates. We have employed molecular simulations using simple models of solute and solvent molecules whose interaction parameters could be modulated at will to access a universe of molecules that do and do not form solvates. We investigated the phase behavior of these model solute–solvent systems as a function of solute–solvent affinity, molecule size ratio, and solute concentration. The simulations demonstrate that the primary criterion for solvate formation is that the solute–solvent affinity must be sufficient to overwhelm the solute–solute and solvent–solvent affinities. Strong solute–solvent affinity in itself is not a sufficient condition for solvate formation: in the absence of such strong affinity, a solvate may still form provided that the self-affinities of the solute and the solvent are weaker in relative terms. We show that even solvent-phobic molecules can be induced to form solvates by virtue of a pΔV potential arising either from a more efficient packing or because of high pressure overcoming the energy penalty.

U2 - 10.1021/acs.cgd.8b00160

DO - 10.1021/acs.cgd.8b00160

M3 - Journal article

VL - 18

SP - 1903

EP - 1908

JO - Crystal Growth and Design

JF - Crystal Growth and Design

SN - 1528-7483

IS - 3

ER -