Entropy And Enthalpy

Thermodynamics is a fundamental topic of continuum mechanics and biomechanics, with a wide range of applications to physiological and biological processes. This study addresses two fundamental limitations of current thermodynamic treatments. First, thermodynamics tables distributed online by the U.S. National Institute of Standards and Technology report properties of fluids as a function of absolute temperature T and absolute pressure P. These properties include mass density ρ, specific internal energy u, enthalpy h=u+P/ρ and entropy s...

Herein, a polymer-based bioadsorbent was prepared by cross-linking chitosan to filter mud and magnetic pectin (Ch-mPC@FM) for the removal of Bismark Brown R dye (BB-R) from wastewater. Morphological characterization analysis indicated that Ch-mPC@FM had a higher surface area and better pore structure than its components. The Artificial Neuron Network (ANN) and Adaptive Neuro-Fuzzy Inference System (ANFIS) were employed to evaluate the simulation and prediction of the adsorption process based on input variables like temperature, pH, dosage, initial BB-R dye concentration, and contact time...

Klebsiella oxytoca JCM 1665 was subjected to extracellular rhodanese production using a submerged fermentation technique. The organism was further engineered for higher cyanide tolerance and rhodanese yield using ethylmethanesulfonate as a mutagen. Mutagenesis resulted in an improved mutant with high cyanide tolerance (100 mM) and rhodanese yield (26.7 ± 0.67 U/mL). This yield was 4.34-fold higher than the wild strain (6.15 ± 0.65 U/mL). At temperatures ranging from 30 to 80 °C, the first-order thermal denaturation constant ( Kd ) for free enzyme increases from 0...

Hydroxychloroquine (HCQ), 2-([4-([7-Chloro-4-quinolyl]amino)pentyl]ethylamino)ethanol, exhibited significant biological activity, while its side effects cannot be overlooked. The RP-HPLC enantio-separation was investigated for cost-effective and convenient optical purity analysis of HCQ. The thermodynamic resolution of Rac-HCQ, driven by enthalpy and entropy, was achieved on the C18 column using Carboxymethyl-β-cyclodextrin (CM-β-CD) as the chiral mobile phase agent (CMPA). The effects of CCM-β-CD , pH, and triethylamine (TEA) V% on the enantio-separation process were explored...

For sodium batteries, the development of gel polymer electrolytes (GPEs) with remarkable electrochemical properties is in its early stage and persists to be a challenge. In this report we have synthesized a series of GPEs containing a poly(vinyllidene fluoride- co -hexafluoropropylene) (PVdF-HFP) and poly (methyl methacrylate) (PMMA) as blend polymer, sodium perchlorate (NaClO4 ) as ion-conducting salt and 1-ethyl-3-methylimidazolium tetrafluoroborate (EMIM-BF4 ) and tetra ethylene glycol dimethyl ether (TEGDME) as molecular solvents...

In this study, the interaction of triazine herbicides with three kinds of different alkyl groups (simetryne, ametryn and terbutryn) with human serum albumin (HSA) are investigated through UV-vis, fluorescence, and circular dichroism (CD) spectra. The mechanisms on the fluorescence quenching of HSA initiated by triazine herbicides are obtained using Stern-Volmer, Lineweaver-Burk and Double logarithm equations. The quenching rate constant (Kq ), Stern-Volmer quenching constant (Ksv ), binding constant (KA ), thermodynamic parameters such as enthalpy change (∆H), entropy change (∆S) and Gibbs free energy (∆G) and number of binding site (n) are calculated and compared...

High entropy alloy nanoparticles are envisaged as one of the most interesting materials compared to monoatomic materials due to their modulated properties in terms of their convenient surface-to-volume ratio. However, studies are still missing to unveil how composition or nanoparticle size can influence nanoparticle morphology. Based on molecular dynamics simulations, we perform a structural characterization as a function of nanoparticle size and the chemical composition of high entropy alloy nanoparticles subject to multiple annealing cycles...

The presence of antibiotics in soils is increasing drastically in last decades due to the intensive farming industry and excessive human consumption. Clay minerals are one of the soil components with great adsorption capacity for organic pollutants. The study of interactions between antibiotics and mineral surfaces will give us scientific knowledge of these pollutants through soils. In this work, we study the adsorption of the antibiotic ciprofloxacin in the clay mineral fraction of soils from the Argentinian zone of Santa Rosa (Corrientes), in a collaborative research of experiments and atomistic modelling calculations of the intercalation of ciprofloxacin in the interlayer space of montmorillonite...

The adsorption of polymers on solid surfaces is common in many industrial applications, such as coatings, paints, catalysis, colloids, and adhesion processes. The properties of absorbed polymers commonly vary with temperature. In this paper, inverse gas chromatography at infinite dilution was used to determine the physicochemical characterization of PMMA adsorbed on silica. A new method based on the London dispersion equation was applied with a new parameter associating the deformation polarizability with the harmonic mean of the ionization energies of the solvent...

Present study investigates the effects of probe size geometry on thermodynamic kinetics, rheology, and microstructure of wheat and tapioca starch. Ultrasound treatment using different probe diameters (20 mm and 100 mm) significantly influenced the gelatinization process. Results showed reduced enthalpy (ΔH) and Gibbs energy (ΔG), indicating enhanced gelatinization efficiency. According to the results, using a 20 mm and 100 mm probe leads to a reduction of 52.7 % and 68.6 % in reaction enthalpy for wheat starch compared to native starch, respectively...

Accurate calculations and precise results are very important for the dissemination of scientific knowledge, whereas the errors of calculation will diminish the academic value of the paper. This discussion focuses on the calculation of thermodynamics and the determination of the spontaneity of adsorption processes in the paper of Ofudje et al. (2023). Ofudje et al. found that the apatite synthesized by chemical method (CHAp) has excellent adsorption properties for cadmium ions, which is an important contribution to the remediation of cadmium pollution...

Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling (NS) algorithm allows for modeling phase equilibria at arbitrary temperatures by directly and efficiently calculating the partition function, whose relationship with free energy is well known. This work extends NS to calculate adsorbate phase diagrams, incorporating all relevant configurational contributions to the free energy...

Molecular strain can be introduced to influence the outcome of chemical reactions. Once a thermodynamic product is formed, however, reversing the course of a strain-promoted reaction is challenging. Here, a reversible, strain-promoted polymerization in cyclic DNA is reported. The use of nonhybridizing, single-stranded spacers as short as a single nucleotide in length can promote DNA cyclization. Molecular strain is generated by duplexing the spacers, leading to ring opening and subsequent polymerization. Then, removal of the strain-generating duplexers triggers depolymerization and cyclic dimer recovery via enthalpy-driven cyclization and entropy-mediated ring contraction...

In constructing finite models of enzyme active sites for quantum-chemical calculations, atoms at the periphery of the model must be constrained to prevent unphysical rearrangements during geometry relaxation. A simple fixed-atom or "coordinate-lock" approach is commonly employed but leads to undesirable artifacts in the form of small imaginary frequencies. These preclude evaluation of finite-temperature free-energy corrections, limiting thermochemical calculations to enthalpies only. Full-dimensional vibrational frequency calculations are possible by replacing the fixed-atom constraints with harmonic confining potentials...

Metal corrosion has recently emerged as a growing concern, impacting both local and industrial operations and disrupting conventional production methods. The utilization of green inhibitors to mitigate the metal degradation has garnered extensive attention from researchers and industrial professionals due to their prominent advantages: high efficiency, cost-effectiveness, and eco-friendliness. A novel ecofriendly inhibitor was prepared from Praecitrullus fistulosus (tinda fruit and peel) for mild steel (MS) corrosion in 1 M HCl...

Aqueous solubility is a valuable yet challenging property to predict. Computing solubility using first-principles methods requires accounting for the competing effects of entropy and enthalpy, resulting in long computations for relatively poor accuracy. Data-driven approaches, such as deep learning, offer improved accuracy and computational efficiency but typically lack uncertainty quantification. Additionally, ease of use remains a concern for any computational technique, resulting in the sustained popularity of group-based contribution methods...

Halogen bonding is increasingly utilized in efforts to achieve high affinity and selectivity of molecules designed to bind proteins, making it paramount to understand the relationship between structure, dynamics, and thermodynamic driving forces. We present a detailed analysis addressing this problem using a series of protein-ligand complexes involving single halogen substitutions - F, Cl, Br, and I - and nearly identical structures. Isothermal titration calorimetry reveals an increasingly favorable binding enthalpy from F to I that correlates with the halogen size and σ-hole electropositive character, but is partially counteracted by unfavorable entropy, which is constant from F to Cl and Br, but worse for I...

BACKGROUND: Sugarcane juice, which has a short shelf life, is a popular thirst-quenching and rejuvenating beverage worldwide. The limited shelf life is due to changes in polyphenol oxidase (PPO) activity, total plate count (TPC) and color attributes (L*, a* and b* values). We hypothesized that chemical kinetics and thermodynamics of blanched sugarcane cane juice causing alterations in PPO, TPC and L, a*, b* values shall address the challenges of sugarcane juice preservation. RESULT: Sugarcane billets were blanched at variable time-temperature combinations in the range of 0-20 min and 70-90°C...

A new group of BF3 complexing phosphate/phosphonate ionic liquids (ILs) [Emim][X(BF3)2] (X = dimethyl phosphate, diethyl phosphate, methyl phosphonate, and ethyl phosphonate) were synthesized and characterized. Key thermophysical properties of the new complex ionic liquids, including density, viscosity, conductivity, surface tension, solid-liquid phase transition, and thermal stability were determined and compared with those of [Emim][X]. Some other important thermophysical properties such as isobaric thermal expansion coefficient, molecular volume, standard molar entropy, and lattice potential energy were obtained from measured density data, and the free volume was estimated by a linear equation presented in this article, while critical temperature, normal boiling temperature, and enthalpy of vaporization were estimated from measured surface tension and density data...

This study aims to reveal the effects of maltodextrin(MD) on the water adsorption and thermodynamic properties of Codonopsis Radix(DS) spray-dried powder by determining the moisture and energy changes of the powder in the process of moisture absorption. The static weighing method was used to obtain the isothermal water adsorption data of the spray-dried powder in 6 saturated salt solutions(KAc, MgCl_2·6H_2O, K_2CO_3, NaBr, NaCl, and KCl) at 3 temperatures(25, 35, and 45 ℃). Six models were used for fitting of the water adsorption process, and the most suitable model was selected based on the model performance...