Feature Papers in Solutions and Liquid Mixtures Research
A topical collection in Liquids (ISSN 2673-8015).
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Editors
Prof. Dr. Enrico Bodo
Prof. Dr. Enrico Bodo
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Collection Editor
Chemistry Department, University of Rome “La Sapienza”, Piazzale Aldo Moro 5, 00185 Rome, Italy
Interests: theoretical chemistry; molecular dynamics; ab-initio calculations; ionic liquids; computational chemistry; computational spectroscopy
Special Issues, Collections and Topics in MDPI journals
Topical Collection Information
Dear Colleagues,
The study and the understanding of the structure and properties of solutions and liquid mixtures are of paramount importance in a diverse range of scientific fields. Despite the difficulties presented by approaching an intrinsically disordered system, advances in experimental techniques and modelling have paved the way for studies with an unprecedented level of detail in this field. Much of our understanding of chemistry and nearly the entirety of biology is based on our knowledge of these systems; thus, results emerging from this research area have significantly benefited society. Solutions and liquids in general also play a fundamental role in the characterization of complex matrices; therefore, analytical determinations cannot be fully realized from studying such systems.
This topical collection aims at gathering a broad range of state-of-the-art studies in the context of solutions and liquid mixtures. We welcome research on the determination of their structural and dynamical properties, as well as analytical evaluations and methods.
We also encourage the editorial board members of Liquids to contribute papers reflecting the latest progress in their research field or to invite experts and colleagues in relevant areas to do so.
Prof. Dr. Enrico Bodo
Prof. Dr. Federico Marini
Collection Editors
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the collection website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Liquids is an international peer-reviewed open access quarterly journal published by MDPI.
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Keywords
- water and aqueous solutions
- solutions in general
- surfactant and colloidal solutions
- biological structures in solvents
- analytical and chemometric methods and aquaphotomics
- solvation processes and coordination chemistry in solution
Published Papers (5 papers)
Open AccessArticle
Determination of Abraham Model Solute Descriptors for 62 Additional C10 through C13 Methyl- and Ethyl-Branched Alkanes
by
Ramya Motati and William E. Acree, Jr.
Cited by 3 | Viewed by 1720
Abstract
Abraham model solute descriptors are reported for the first time for 62 additional C
10 through C
13 methyl- and ethyl-branched alkanes. The numerical values were determined using published gas chromatographic retention Kováts retention indices for 157 alkane solutes eluted from a squalane
[...] Read more.
Abraham model solute descriptors are reported for the first time for 62 additional C
10 through C
13 methyl- and ethyl-branched alkanes. The numerical values were determined using published gas chromatographic retention Kováts retention indices for 157 alkane solutes eluted from a squalane stationary phase column. The 95 alkane solutes that have known descriptor values were used to construct the Abraham model
KRI versus
L-solute descriptor correlation needed in our calculations. The calculated solute descriptors can be used in conjunction with previously published Abraham model correlations to predict a wide range of important physico-chemical and biological properties. The predictive computations are illustrated by estimating the air-to-polydimethylsiloxane partition coefficient for each of the 157 alkane solutes.
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Open AccessArticle
Techno-Economic Analysis of Atmospheric Water Generation by Hybrid Nanofluids to Mitigate Global Water Scarcity
by
Venkateswara R. Kode, David J. Stuckenberg, Erick K. Went, Owen M. Erickson and Ethan Plumer
Cited by 5 | Viewed by 2313
Abstract
Globally, multiple efforts are being made to develop active atmospheric water generation (AWG) or atmospheric water extraction (AWE) systems, particularly using direct air-cooling technology to produce water from ambient air. However, this legacy technique is highly energy-intensive; it can only be operated when
[...] Read more.
Globally, multiple efforts are being made to develop active atmospheric water generation (AWG) or atmospheric water extraction (AWE) systems, particularly using direct air-cooling technology to produce water from ambient air. However, this legacy technique is highly energy-intensive; it can only be operated when the local dew point is above the freezing point of water, and does not scale to create enough water to offer solutions for most industries, services, or agriculture. Liquid-desiccant-based AWG methods show promising performance advantages, and offer a versatile approach to help address the thermodynamics, health risks, and geographic constraints currently encountered by conventional active AWG systems. In this study, we performed a techno-economic analysis of a liquid-desiccant-based AWG system with a continuous operating style. An energy balance was performed on a single design point of the AWG system configuration while using a LiCl liquid desiccant loaded with multiwalled carbon nanotubes (MWCNTs). We showed that the MWCNTs can be doped in LiCl for effective heat transfer during water desorption, resulting in lowering of the sensible heat load by ≈49% on the AWG system. We demonstrated that the specific energy consumption (SEC) can currently be obtained as low as 0.67 kWh per US gallon, while changing the inlet desiccant stream concentration of MWCNT-doped LiCl under the given conditions. While the production cost of water (COW) showed a significant regional dependency, economic analysis revealed that water can be produced at a minimum selling price of USD 0.085 per US gallon, based on the 2021 annual average wholesale electricity cost of USD 0.125 per kWh in the U.S.A., thereby providing a strong foundation for future research to meet desirable and competitive water costs by 2026, but before 2031.
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Open AccessArticle
Abraham Solvation Parameter Model: Calculation of L Solute Descriptors for Large C11 to C42 Methylated Alkanes from Measured Gas–Liquid Chromatographic Retention Data
by
Emily Wu, Sneha Sinha, Chelsea Yang, Miles Zhang and William E. Acree, Jr.
Cited by 2 | Viewed by 1522
Abstract
Abraham model
L solute descriptors have been determined for 149 additional C
11 to C
42 monomethylated and polymethylated alkanes based on published Kovat’s retention indices based upon gas–liquid chromatographic measurements. The calculated solute descriptors, in combination with previously published Abraham model correlations,
[...] Read more.
Abraham model
L solute descriptors have been determined for 149 additional C
11 to C
42 monomethylated and polymethylated alkanes based on published Kovat’s retention indices based upon gas–liquid chromatographic measurements. The calculated solute descriptors, in combination with previously published Abraham model correlations, can be used to predict a number of very important chemical and thermodynamic properties including partition coefficients, molar solubility ratios, gas–liquid chromatographic and HPLC retention data, infinite dilution activity coefficients, molar enthalpies of solvation, standard molar vaporization and sublimation at 298 K, vapor pressures, and limiting diffusion coefficients. The predictive computations are illustrated by estimating both the standard molar enthalpies of sublimation and the enthalpies of solvation in benzene for the monomethylated and polymethylated alkanes considered in the current study.
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Open AccessArticle
Automated Particle Tracing & Sensitivity Analysis for Residence Time in a Saturated Subsurface Media
by
Md Abdullah Al Mehedi and Munshi Md. Shafwat Yazdan
Cited by 6 | Viewed by 1709
Abstract
Residence time of water flow is an important factor in subsurface media to determine the fate of environmental toxins and the metabolic rates in the ecotone between the surface stream and groundwater. Both numerical and lab-based experimentation can be used to estimate the
[...] Read more.
Residence time of water flow is an important factor in subsurface media to determine the fate of environmental toxins and the metabolic rates in the ecotone between the surface stream and groundwater. Both numerical and lab-based experimentation can be used to estimate the residence time. However, due to high variability in material composition in subsurface media, a pragmatic model set up in the laboratory to trace particles is strenuous. Nevertheless, the selection and inclusion of input parameters, execution of the simulation, and generation of results as well as post-processing of the outcomes of a simulation take a considerable amount of time. To address these challenges, an automated particle tracing method is developed where the numerical model, i.e., flow and reactive transport code, MIN3P, and MATLAB code for tracing particles in saturated porous media, is used. A rectangular model domain is set up considering a fully saturated subsurface media under steady-state conditions in MIN3P. Streamlines and residence times of the particles are computed with a variety of seeding locations covering the whole model surface. Sensitivity analysis for residence time is performed over the varying spatial discretization and computational time steps. Moreover, a comparative study of the outcomes with Paraview is undertaken to validate the automated model (R
2 = 0.997). The outcome of the automated process illustrates that the computed residence times are highly dependent on the accuracy of the integration method, the value of the computational time step, ∆t, spatial discretization, stopping criterion for the integration process of streamlines, location, and amount of seed points. The automated process can be highly beneficial in obtaining insights into subsurface flow dynamics with high variability in the model setup instead of laboratory-based experimentation in a computationally efficient manner.
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Open AccessReview
Aligning Liquid Crystal Materials through Nanoparticles: A Review of Recent Progress
by
Jai Prakash, Akash Kumar and Shikha Chauhan
Cited by 11 | Viewed by 5013
Abstract
Liquid crystals (LCs) have become indispensable materials in everyday life, with their applications ranging from high-resolution television displays to being a part of sophisticated and modern equipment for telecommunications and sensing purposes. Various important features of LC-based devices such as their response time,
[...] Read more.
Liquid crystals (LCs) have become indispensable materials in everyday life, with their applications ranging from high-resolution television displays to being a part of sophisticated and modern equipment for telecommunications and sensing purposes. Various important features of LC-based devices such as their response time, driving voltage, contrast ratio and brightness are controlled by the uniform alignment of the constituting molecules along the substrate surface. This alignment control can be achieved through various mechanical and non-mechanical techniques. Nanoparticles (NPs), which have become an underbelly of the latest technological developments, can also be incorporated into these tunable materials in order to achieve the desired alignment in them. The present review highlights the advantages of NPs -induced alignment technique over the other contemporary techniques available for aligning LCs. The NPs-induced alignment process is found to be cost-effective and reliable, and it does not require extreme physical conditions such as a low pressure for its operation. This alignment process enables manufacturers to effectively control the pretilt angle of the LC molecules by simply varying the concentration of the doped NPs in the host LC matrix. Furthermore, the alignment behavior in LCs is found to be a function of shape, size, concentration and solubility of the doped NPs in these materials. At the end, this review focuses on the methodology of developing new innovative devices based on this alignment process. With the fabrication of new NPs of different morphologies in recent times, the horizon of the LC nanoscience field is continuously increasing, thus paving way for new devices capitalizing on this alignment technique.
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Planned Papers
The below list represents only planned manuscripts. Some of these
manuscripts have not been received by the Editorial Office yet. Papers
submitted to MDPI journals are subject to peer-review.
Title: Z-scan study on understanding third-order optical nonlinearity in chalcogenide glasses and nanostructured solvent
Authors: Pritam Khan
Affiliation: University of Limerickdisabled, Limerick, Ireland
Title: Long Range Collective Dynamics in Liquids and the Dual Model
Authors: Fabio Peluso
Affiliation: via D. Fontana 27/6, 80128 Napoli - Italy
Title: Flow chemistry of colloidal ensilicated protein nanoparticles and the transition to continuous manufacturing
Authors: Aswin Doekhie
Affiliation: University of Bath, Claverton Down, BA2 7AY, Bath, UK
Title: The atomic structure of liquid GeSe3 by first-principles molecular dynamics.
Authors: Carlo Massobrio
Affiliation: IPCMS
Abstract: Within the family of Ge-Se disordered system, GeSe3 plays the role of a network in which some Se atoms are expected to accomodated in chains, while Ge atoms are mostly coordinated in a fourfold manner. While some attention has been devoted to its structure in the amorphous phase, little information is available for the liquid. Quite close in composition, liquid GeSe2 features fluctuations of concentrations at intermediate range order distances, particularly challenging to reproduce when using molecular dynamics and density functional theory (FPMD). Given the above context, the purpose of this paper is to unravel the structure of liquid GeSe3 by considering the behavior of the pair correlation functions and the partial pair structure factors. Calculations are performed via FPMD. Analogies and differences with the case of liquid GeSe2 will be analyzed and discussed in detail.
Title: Solvent and H/D Isotopic Substitution Effects on the Krichevskii Parameter of Solutes
Authors: Ariel A. Chialvo; Oscar D. Crisalle
Affiliation: Independent Researcher, Knoxville, TN 37922-3108, USA
Abstract: We establish a direct route for the accurate determination of the solvent effect on the Krichevskii parameter of solutes, based solely on the contrasting solvation behavior of the solutes in the desired (e.g., H/D substituted) solvent relative to that of the reference solvent, i.e., in terms of the distinct solvation Gibbs free energies of the solute and the corresponding Krichevskii parameters of an ideal gas solute in the pair of solvents. We characterize two emblematic cases of solutions involving either an ideal gas solute or an i − solute behaving identically as the solvating species and finally provide a novel microstructural interpretation of the solvent effect on the Krichevskii parameter according to the rigorous description of the critical solvation based on finite unambiguous short-range structure making/breaking parameters.
