Core-softened water–alcohol mixtures: the solute-size effects

Literature Information

Publication Date 2021-07-05
DOI 10.1039/D1CP00751C
Impact Factor 3.676
Authors

Murilo S. Marques, Vinicius F. Hernandes, José Rafael Bordin


View Original

Abstract

Water is the most anomalous material on Earth, with a long list of thermodynamic, dynamic and structural behaviors that deviate from what is expected. Recent studies have indicated that these anomalies may be related to a competition between two liquids, which means that water has a potential liquid–liquid phase transition (LLPT) that ends at a liquid–liquid critical point (LLCP). In a recent study [J. Mol. Liq., 2020, 320, 114420], using molecular dynamics simulations and a core-softened potential approach, we have shown that adding a simple solute such as methanol can “kill” the density-anomalous behavior as the LLCP is suppressed by spontaneous crystallization in a hexagonal close packing (HCP) crystal near the LLPT. Now, we extend this work to realize how longer-chain alcohols will affect the complex behavior of water–alcohol mixtures in the supercooled regime. Besides core-softened (CS) methanol, ethanol and 1-propanol were added to a system of identical particles that interact through the continuous shouldered well (CSW) potential. We observed that the density anomaly gradually decreases its extension in phase diagrams until it disappears with the growth of the non-polar chain and the alcohol concentration, different from the liquid–liquid phase transition (and the LLCP), which remained present in all analyzed mixtures, according to Nature, 2001, 409, 692. For our model, the longer non-polar chains and higher concentrations gradually impact the competition between the scales in the CS potential, leading to a gradual disappearing of the anomalies until the TMD total disappearance is observed when the first coordination shell structure is also affected: short-range ordering is favored, leading to less competition between short- and long-range ordering and, consequently, to the extinction of anomalies. Also, the non-polar chain size and concentration have an effect on the solid phases, favoring the hexagonal close packed (HCP) solid and the amorphous solid phase over the body-centered cubic (BCC) crystal. These findings help to elucidate the behavior of water solutions in the supercooled regime and indicate that the LLCP can be observed in systems without density-anomalous behavior.

Related Literature

Large molecular aggregates: from atmospheric aerosols to drugnanoparticles

George Firanescu, Dana Hermsdorf, Roman Ueberschaer, Ruth Signorell

2006-08-03 Invited Article

DOI: 10.1039/B608433H

Contents

Front/Back Matter

DOI: 10.1039/B607757A

Contents

Front/Back Matter

DOI: 10.1039/B612498B

How accurate is the CASPT2 method?

2006-05-19 Paper

DOI: 10.1039/B603046G

An FT-IRRAS study of nitrophenyl mono- and multilayers electro-deposited on gold by reduction of the diazonium salt

Alejandra Ricci, Cecilia Bonazzola, Ernesto J. Calvo

2006-08-24 Communication

DOI: 10.1039/B609497J

Inside front cover

Front/Back Matter

DOI: 10.1039/B607756K

Ammonium ions in alkali metal halide crystals: Tunnelling and spin relaxation

J. Tomkinson, M. T. F. Telling

2006-08-31 Paper

DOI: 10.1039/B608590C

You might also like

Compound Q&A

How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?

Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...

59713-58-5Ethyl 4-chlorothieno...
Compound Q&A

What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?

5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...

52562-50-25-Methyl-1H-indole-3...
Compound Q&A

What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?

(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...

223418-73-3(1,3-Dimethyl-2,4-di...
Compound Q&A

How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?

Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...

1016983-51-9Sulfocostunolide A
Compound Q&A

What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?

When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...

88478-44-8Murraxocin
Compound Q&A

What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?

Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...

63148-64-1Formvar(R)
Compound Q&A

Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?

(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...

205242-66-6(S)-4-benzyl-2-((ben...
Compound Q&A

What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?

Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...

1447607-69-3Methyl 1-(5-bromo-2-...
Compound Q&A

Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?

2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...

24290-47-92-Methyl-1-phenyl-1-...
Compound Q&A

How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?

3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...

66735-01-13-(4-Bromophenyl)-2-...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.