On the apparent molar volume of methanol in water-methanol mixtures. Composition and temperature effects from molecular dynamics study

Sanchez, Cruz; Aguilar,; Pizio,

doi:10.5488/cmp.23.34601

Cited by 5 publications

(3 citation statements)

References 32 publications

(55 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Consequently, one is able to describe well the excess partial molar volumes and apparent molar volumes and definitely prove the existence of an anomalous behavior for water-rich water-DMSO mixtures. Previously, this kind of behavior was obtained and discussed for water-methanol mixtures [68,69].…”

Section: Discussionmentioning

confidence: 82%

Revisiting the composition dependence of the properties of water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations

Aguilar¹,

Domínguez²,

Pizio³

2022

Condens. Matter Phys.

View full text Add to dashboard Cite

We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule combined with the TIP4P-2005 and TIP4P/ε water models is considered. We restrict calculations to atmospheric pressure, 0.1013 MPa, and room temperature, 298.15 K. Composition trends of density, excess mixing volume and excess mixing enthalpy, partial molar volumes and partial molar enthalpies of species, apparent molar volumes are reported. Besides, we explore composition trends of the self-diffusion of species, the static dielectric constant and the surface tension. Evolution of the microscopic structure of the mixture with composition is analyzed in terms of radial distributions functions, coordination numbers and the fractions of hydrogen-bonded molecules. We intend to capture the peculiarities of mixing the species in the mixture upon the DMSO molar fraction and the anomalous behaviors, if manifested in each of the properties under study. The quality of several combinations of the models for species is evaluated in detail to establish the possibility of necessary improvements.

show abstract

Section: Discussionmentioning

confidence: 82%

Revisiting the composition dependence of the properties of water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations

Aguilar¹,

Domínguez²,

Pizio³

2022

Condens. Matter Phys.

View full text Add to dashboard Cite

show abstract

“…Progress in the study of the volumetric solution properties is reflected in monographs [1,3]. Those studies still remain challenging [4].…”

Section: Introductionmentioning

confidence: 99%

Якісний Аналіз Кластеризації В Спиртово-Водних Розчинах III

Chechko

2021

Ukr. J. Phys.

View full text Add to dashboard Cite

У роботi обговорюються особливостi кластеризацiї у водних розчинах одноатомних спиртiв. Основна увага фокусується на деталях кластеризацiї у водних розчинах перших чотирьох спиртiв гомологiчного ряду метанолу та iзомерiв бутанолу. Приймається, що об’єм елементарного кластера, виявляється меншим за сумарний молекулярних об’ємiв компонент, що утворюють цей кластер. Визначено ступiнь кластеризацiї водних розчинiв за температури 15 ∘С у концентрацiйних iнтервалах вiд 0 до концентрацiї, що вiдповiдає особливiй точцi розчину конкретного спирту. Отримано концентрацiйну залежнiсть ступеня кластеризацiї водних розчинiв iзомерiв бутанолу за температури 20 ∘С.

show abstract

“…Previously, we explored the minimum of the methanol apparent molar volume on composition for water-methanol mixtures [16] at 298.15 K, see also [17] for the interpretation of the observed phenomena. This kind of system is the mixture of two hydrogen bonded liquids.…”

mentioning

confidence: 99%

Apparent molar volume anomaly in water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations

Aguilar¹,

Dominguez²,

Pizio³

2022

Condens. Matter Phys.

View full text Add to dashboard Cite

We have studied the composition dependence of density of liquid water-DMSO mixtures at different temperatures by using the isobaric-isothermal (NPT) molecular dynamics computer simulations. The non-polarizable semi-flexible, P1 and P2 models for the DMSO molecule combined with the TIP4P-2005 water model are considered. The excess mixing volume and the apparent molar volumes of the species are reported. We have established that the P1-TIP4P-2005 model for the mixture provides a very good description of the location of the minimum of apparent molar volume for DMSO species indicating the anomaly. Most important is that the temperature interval where the hydrophobic effect exists, is correctly captured with this modelling, in contrast to the P2-TIP4P-2005 model.

show abstract

On the apparent molar volume of methanol in water-methanol mixtures. Composition and temperature effects from molecular dynamics study

Cited by 5 publications

References 32 publications

Revisiting the composition dependence of the properties of water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations

Revisiting the composition dependence of the properties of water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations

Якісний Аналіз Кластеризації В Спиртово-Водних Розчинах III

Apparent molar volume anomaly in water-dimethyl sulfoxide liquid mixtures. Molecular dynamics computer simulations

Contact Info

Product

Resources

About