start-ver=1.4
cd-journal=joma
no-vol=150
cd-vols=
no-issue=21
article-no=
start-page=214506
end-page=
dt-received=
dt-revised=
dt-accepted=
dt-pub-year=2019
dt-pub=20190606
dt-online=
en-article=
kn-article=
en-subject=
kn-subject=
en-title=
kn-title=Liquid-liquid separation of aqueous solutions: A molecular dynamics study
en-subtitle=
kn-subtitle=
en-abstract=
kn-abstract= In the liquid-liquid phase transition scenario, supercooled water separates into the high density liquid (HDL) and low density liquid (LDL) phases at temperatures lower than the second critical point. We investigate the effects of hydrophilic and hydrophobic solutes on the liquid-liquid phase transition using molecular dynamics simulations. It is found that a supercooled aqueous NaCl solution separates into solute-rich HDL and solute-poor LDL parts at low pressures. By contrast, a supercooled aqueous Ne solution separates into solute-rich LDL and solute-poor HDL parts at high pressures. Both the solutes increase the high temperature limit of the liquid-liquid separation. The degree of separation is quantified using the local density of solute particles to determine the liquid-liquid coexistence region in the pressure-temperature phase diagram. The effects of NaCl and Ne on the phase diagram of supercooled water are explained in terms of preferential solvation of ions in HDL and that of small hydrophobic particles in LDL, respectively.
en-copyright=
kn-copyright=

en-aut-name=YagasakiTakuma
en-aut-sei=Yagasaki
en-aut-mei=Takuma
kn-aut-name=
kn-aut-sei=
kn-aut-mei=
aut-affil-num=1
ORCID=

en-aut-name=MatsumotoMasakazu
en-aut-sei=Matsumoto
en-aut-mei=Masakazu
kn-aut-name=
kn-aut-sei=
kn-aut-mei=
aut-affil-num=2
ORCID=

en-aut-name=TanakaHideki
en-aut-sei=Tanaka
en-aut-mei=Hideki
kn-aut-name=
kn-aut-sei=
kn-aut-mei=
aut-affil-num=3
ORCID=

affil-num=1
en-affil=Research Institute for Interdisciplinary Science, Okayama University
kn-affil=

affil-num=2
en-affil=Research Institute for Interdisciplinary Science, Okayama University
kn-affil=

affil-num=3
en-affil=Research Institute for Interdisciplinary Science, Okayama University
kn-affil=
END

start-ver=1.4
cd-journal=joma
no-vol=150
cd-vols=
no-issue=21
article-no=
start-page=214504
end-page=
dt-received=
dt-revised=
dt-accepted=
dt-pub-year=2019
dt-pub=20190605
dt-online=
en-article=
kn-article=
en-subject=
kn-subject=
en-title=
kn-title=A Bayesian approach for identification of ice Ih, ice Ic, high density, and low density liquid water with a torsional order parameter
en-subtitle=
kn-subtitle=
en-abstract=
kn-abstract= An order parameter is proposed to classify the local structures of liquid and solid water. The order parameter, which is calculated from the O?O?O?O dihedral angles, can distinguish ice Ih, ice Ic, high density, and low density liquid water. Three coloring schemes are proposed to visualize each of the coexisting phases in a system using the order parameter on the basis of Bayesian decision theory. The schemes are applied to a molecular dynamics trajectory in which ice nucleation occurs following spontaneous liquid-liquid separation in the deeply supercooled region as a demonstration.
en-copyright=
kn-copyright=

en-aut-name=MatsumotoMasakazu
en-aut-sei=Matsumoto
en-aut-mei=Masakazu
kn-aut-name=
kn-aut-sei=
kn-aut-mei=
aut-affil-num=1
ORCID=

en-aut-name=YagasakiTakuma
en-aut-sei=Yagasaki
en-aut-mei=Takuma
kn-aut-name=
kn-aut-sei=
kn-aut-mei=
aut-affil-num=2
ORCID=

en-aut-name=TanakaHideki
en-aut-sei=Tanaka
en-aut-mei=Hideki
kn-aut-name=
kn-aut-sei=
kn-aut-mei=
aut-affil-num=3
ORCID=

affil-num=1
en-affil=Research Institute for Interdisciplinary Science, Okayama University
kn-affil=

affil-num=2
en-affil=Research Institute for Interdisciplinary Science, Okayama University
kn-affil=

affil-num=3
en-affil=Research Institute for Interdisciplinary Science, Okayama University
kn-affil=
END