Dynamics through three-inlets of t-shaped ducts: Significance of inlet velocity on transient air and water experiencing cold fronts subject to turbulence

International Communications in Heat and Mass Transfer, Год журнала: 2023, Номер 148, С. 107034 - 107034

Опубликована: Сен. 28, 2023

Язык: Английский

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A View on the Future of Applied Thermodynamics

Industrial & Engineering Chemistry Research, Год журнала: 2022, Номер 61(39), С. 14664 - 14680

Опубликована: Сен. 20, 2022

Thermodynamics is the science of interactions between energy and matter. It was formalized in late 19th century remains an essential piece solving many technological challenges that society faces today. Yet, it often considered complex challenging, perhaps because taught within a rigid mathematical framework, without highlighting extensive range applications tools offers for understanding elaborating sustainable future. The authors this paper have performed industrial survey (Kontogeorgis et al., Ind. Eng. Chem. Res., 2021, 60, 13, 4987-5013), which pointed out thermodynamics indeed cornerstone processes large industries, but as today, questions needs remain unanswered. Some missing answers are caused by lack knowledge existing (educational issue), some unavailability models, parameters or transferability concepts from one system to another. In other cases, simply, no generally accepted approach exists, fundamental research required phenomena. all data needed, either understand, develop, validate models. Specific recent examples applied relevant practice discussed. This manuscript aims not only at promoting also encouraging highly trained professionals engage education, laboratory work, developments, and/or model validation. Such should find positions both academia industry, well with software vendors. Collaboration academia, vendors order foster new developments serve goals development circular economy.

Язык: Английский

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Accurate Determination of Molecular Sizes of a Solute in Water From its Translational Self‐Diffusion Coefficient

Chemistry - Methods, Год журнала: 2025, Номер unknown

Опубликована: Фев. 3, 2025

Abstract Determining accurate molecular dimensions in water, from measured translational self‐diffusion coefficients ( D t ), is extremely important biochemistry, supramolecular chemistry, organometallic chemistry and beyond, but it still represents a big challenge especially for small medium‐sized molecules. Indeed, current semiempirical adaptations of the Stokes‐Einstein equation, which allow determination size solutes organic solvents, proved inadequate aqueous systems. To overcome such major limitation, herein, we introduce novel approach that unlocks quantitative interpretation water. By analyzing ~70 diverse molecules with volumes ranging 10 1 Å 3 to , selecting partial molar radius r M ) as reliable proxy hydrodynamic H derived equation enables volume V solutions, effectively accounting distinctive hydrogen‐bonding properties This fills crucial gap, enhancing precise characterization polar non‐polar

Язык: Английский

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Building Water Models Compatible with Charge Scaling Molecular Dynamics

The Journal of Physical Chemistry Letters, Год журнала: 2024, Номер 15(10), С. 2922 - 2928

Опубликована: Март 7, 2024

Charge scaling has proven to be an efficient way account in a mean-field manner for electronic polarization by aqueous ions force field molecular dynamics simulations. However, commonly used water models with dielectric constants over 50 are not consistent this approach leading "overscaling", i.e., generally too weak ion–ion interactions. Here, we build fully compatible charge scaling, having the correct low-frequency constant of about 45. To end, employ advanced optimization and machine learning schemes order explore vast parameter space four-site efficiently. As priori unwarranted positive result, find sizable range parameters that satisfy above constraint providing at same time accuracy respect experimental data comparable best existing such as TIP4P/2005, TIP4P-FB, or OPC. The present results thus open development modeling solutions.

Язык: Английский

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Next-Generation Solar Technologies: Unlocking the Potential of Ag-ZnO Hybrid Nanofluids for Enhanced Spectral Splitting in Photovoltaic-Thermal Systems

Renewable Energy, Год журнала: 2024, Номер unknown, С. 121405 - 121405

Опубликована: Сен. 1, 2024

Язык: Английский

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The shape of water - how cluster formation explains the hydrophobic effect

Journal of Molecular Liquids, Год журнала: 2024, Номер 400, С. 124491 - 124491

Опубликована: Март 16, 2024

The hydrophobic effect is a particular characteristic of water, which in its pure form exhibits more anomalous properties than any other known liquid. A unifying molecular scale origin these observations has been sought for decades. Here, we show that thermodynamically driven formation water clusters simultaneously explains the and water's properties. Our first-principles based model cluster predicts correct thermodynamics organic molecule solvation as well surfactant self-assembly. provides an intuitive explanation whole becomes temperature decreases, because higher concentrations favour internal hydrogen bonds, leads to fewer opportunities interactions with solutes.

Язык: Английский

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Vanishing Water: Rescuing the Neglected Food Resource

Food Engineering Reviews, Год журнала: 2023, Номер 15(4), С. 609 - 624

Опубликована: Июнь 10, 2023

Abstract The annual global amount of water consumed to produce food ranges from 600,000 2.5 million liters per capita depending on habits and waste generation. Humans need approximately 2–3 L daily maintain health, but only 0.01% the world’s is drinkable. Food supplies cannot be generated without land, water, energy use. current use for production most concerning requires immediate increased awareness. Minimal attention has been devoted increasing scarcity loss drinking water. also contains therefore adds that affecting almost 4 billion people. We summarize human its significance life production, processing, consumption foods. This review includes an examination history water; unique properties sustaining life; including agriculture, horticulture, mariculture; exploited in processing; due demands exceeding availability or access; consequences our world. Means reduce scarcity, using treatment promoting change habits, are discussed. future recommendations action proposed decreasing reducing during preparation, consumption.

Язык: Английский

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Salicylic Acid Solubility and Thermodynamic Dissociation Constant at Various Temperatures in Water: Variable Ionic Strength Titrimetric Analysis

Journal of Solution Chemistry, Год журнала: 2024, Номер 53(7), С. 1006 - 1016

Опубликована: Фев. 21, 2024

Язык: Английский

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Prediction of water anomalous properties by introducing the two-state theory in SAFT

The Journal of Chemical Physics, Год журнала: 2024, Номер 160(10)

Опубликована: Март 11, 2024

Water is one of the most abundant substances on earth, but it still not entirely understood. It shows unusual behavior, and its properties present characteristic extrema unlike any other fluid. This behavior has been linked to two-state theory water, which proposes that water forms different clusters, with a high density low density, may even form two distinct phases at temperatures. Models incorporating manage capture traditional equations state, fail. In this work, we have derived framework incorporate into Statistical-Associating-Fluid-Theory (SAFT). More specifically, assumed an ideal solution molecules are in chemical equilibrium. Using assumption, generalized association term SAFT allow for simultaneous existence types, same physical parameters properties. We incorporated newly context Perturbed Chain-SAFT (PC-SAFT). The new model referred as PC-SAFT-Two-State (PC-SAFT-TS). PC-SAFT-TS, succeeded predicting such speed sound maximum, etc., without loss accuracy compared original PC-SAFT. readily extended mixtures, PC-SAFT-TS manages solubility minimum hydrocarbons straightforward manner.

Язык: Английский

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Investigation of the Alcohols and Water Hydrogen Bonding Structure via Monomer Fraction Studies

Industrial & Engineering Chemistry Research, Год журнала: 2024, Номер 63(17), С. 7821 - 7835

Опубликована: Март 26, 2024

The hydrogen bonding structure of alcohols and water is studied in this work using two association equations state (cubic-plus-association (CPA); perturbed-chain statistical associating fluid theory (PC-SAFT)) a connecting the relative static permittivity (RSP) with (RSP theory). results from models are compared to experimental molecular simulation data for free-site, monomer, k-times bonded fractions, as well tetrahedrally fractions water. agreement satisfactory but less so water, especially when most recent structural considered. This indicates that four-site or roughly tetrahedral assumption incorporated both approaches may be erroneous. It has been attempted fit RSP parameters recently obtained data; such show rather small number molecules. These studies related two-state theory. provide some insight into whether can assumed homogeneous liquid liquid, at least context theories (CPA, PC-SAFT, also discussed other developments.

Язык: Английский

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