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article

Biosorption of Pb(II) by the resistant Enterobacter sp.: Investigated by kinetics, equilibriumand thermodynamics

Liu, Lei, Xia, Mengya, Hao, Jianwen, Xu, Haoxi, more

Archives of Environmental Protection > 2021

article

Prediction of the solubility in lipidic solvent mixture: Investigation of the modeling approach and thermodynamic analysis of solubility

Shruti V. Patel, Sarsvatkumar Patel, S.V. Patel, S. Patel

European Journal of Pharmaceutical Sciences > 2015 > 77 > Complete > 161-169

Self-micro emulsifying drug delivery system (SMEDDS) is one of the methods to improve solubility and bioavailability of poorly soluble drug(s). The knowledge of the solubility of pharmaceuticals in pure lipidic solvents and solvent mixtures is crucial for designing the SMEDDS of poorly soluble drug substances. Since, experiments are very time consuming, a model, which allows for solubility predictions...

article

A new and efficient mechanism for spark ignition engines

M.S. Shadloo, R. Poultangari, M.Y. Abdollahzadeh Jamalabadi, M.M. Rashidi, more

Energy Conversion and Management > 2015 > 96 > Complete > 418-429

In this paper a new symmetrical crank and slider mechanism is proposed and a zero dimensional model is utilized to study its combustion performance enhancement in a four-stroke spark ignition (SI) engine. The main features of this new mechanism are superior thermodynamic efficiency, lower internal frictions, and lower pollutants. Comparison is made between its performance and that of the conventional...

article

Calcium-dependent energetics of calmodulin domain interactions with regulatory regions of the Ryanodine Receptor Type 1 (RyR1)

Rhonda A. Newman, Brenda R. Sorensen, Adina M. Kilpatrick, Madeline A. Shea, more

Biophysical Chemistry > 2014 > 193-194 > Complete > 35-49

Calmodulin (CaM) allosterically regulates the homo-tetrameric human Ryanodine Receptor Type 1 (hRyR1): apo CaM activates the channel, while (Ca ²⁺ ) ₄ –CaM inhibits it. CaM-binding RyR1 residues 1975–1999 and 3614–3643 were proposed to allow CaM to bridge adjacent RyR1 subunits. Fluorescence anisotropy titrations monitored the binding of CaM and its domains to peptides encompassing...

article

Thermodynamics and dynamics of the hard-sphere system: From stable to metastable states

Jean-Marc Bomont, Jean-Louis Bretonnet, J.M. Bomont, J.L. Bretonnet

Chemical Physics > 2014 > 439 > Complete > 85-94

A set of three different scaling laws is investigated, which are devoted to link the transport properties, i.e. diffusion coefficient, shear viscosity, bulk viscosity and thermal conductivity, to the thermodynamic properties for the athermal hard-sphere system, over the wider range of packing fraction covering the stable and metastable regimes. Except for the thermal conductivity, the Rosenfeld (1999)...

article

Hydride destabilization in core–shell nanoparticles

L. Pasquini, M. Sacchi, M. Brighi, C. Boelsma, more

International Journal of Hydrogen Energy > 2014 > 39 > 5 > 2115-2123

We present a model that describes the effect of elastic constraint on the thermodynamics of hydrogen absorption and desorption in biphasic core–shell nanoparticles, where the core is a hydride forming metal. In particular, the change of the hydride formation enthalpy and of the equilibrium pressure for the metal/hydride transformation are described as a function of nanoparticles radius, shell thickness,...

article

A thermodynamic study of the third PDZ domain of MAGUK neuronal protein PSD-95 reveals a complex three-state folding behavior

Javier Murciano-Calles, Jose C. Martinez, Marta Marin-Argany, Sandra Villegas, more

Biophysical Chemistry > 2014 > 185 > Complete > 1-7

The relevance of the C-terminal α helix of the PDZ3 domain of PSD95 in its unfolding process has been explored by achieving the thermodynamic characterization of a construct where the sequence of the nine residues corresponding to such motif has been deleted. Calorimetric traces at neutral pH require the application of a three-state model displaying three different equilibrium processes in which the...

article

The nineteenth century conflict between mechanism and irreversibility

Marij van Strien, M. van Strien

Studies in History and Philosophy of Modern Physics > 2013 > 44 > 3 > 191-205

The reversibility problem (better known as the reversibility objection) is usually taken to be an internal problem in the kinetic theory of gases, namely the problem of how to account for the second law of thermodynamics within this theory. Historically, it is seen as an objection that was raised against Boltzmann's kinetic theory of gases, which led Boltzmann to a statistical approach to the kinetic...

article

Unraveling Superior Elasticity and Controlled Thermal Expansion in Trigonal MBO₃ (M=Al, Ga) with Isolated [BO₃] Group: A Theoretical Perspective

Dingfeng Yang, Yurou Tang, Hongxu Xia, Keman Yin, more

European Journal of Inorganic Chemistry > 27 > 30 > n/a - n/a

A comprehensive theoretical investigation employing density functional theory explores the electronic structure, temperature‐dependent elasticity, thermodynamic properties, and chemical bonding of trigonal MBO₃ (M=Al, Ga) with isolated [BO₃] groups. The results uncover MBO₃ (M=Al, Ga) as indirect semiconductors with superior mechanical stability, characterized by greater resistance to volume compression...

article

Thermodynamic and Kinetic Regulation for Mg‐Based Hydrogen Storage Materials: Challenges, Strategies, and Perspectives

Hongyuan Wang, Jie Li, Xinlin Wei, Yan Zheng, more

Advanced Functional Materials > 34 > 42 > n/a - n/a

Mg‐based hydrogen storage materials have drawn considerable attention as the solution for hydrogen storage and transportation due to their high hydrogen storage density, low cost, and high safety characteristics. However, their practical applications are hindered by the high dehydrogenation temperatures, low equilibrium pressure, and sluggish hydrogenation and dehydrogenation (de/hydrogenation) rates...

article

Study on mechanical properties and curing properties of shear‐thickening gel toughened epoxy resin

Jingtao Ma, Haolijie Wen, Kaixuan Wang, Ziming Xiong, more

Polymer Engineering & Science > 64 > 10 > 4904 - 4919

The shear‐thickening gel (STG) is introduced as a toughening agent into the epoxy resin (EP) to improve the toughness and impact resistance of the EP without significantly increasing its viscosity. By utilizing the unique BO dynamic bonds present in STG, the EP/STG composite exhibits remarkable toughness at low strain rates due to the gradual disentanglement of molecular chains. Conversely, at high...

article

Designing eco‐friendly alternative microstructures for magnesia‐chromium aggregates

Otávio Henrique Borges, Francisco Gil Coury, Nora Brachhold, Christos George Aneziris, more

Journal of the American Ceramic Society > 107 > 12 > 8704 - 8715

On the rising demand for eco‐friendly refractories, reducing the use of likely toxic magnesia‐chromium aggregates remains a challenge. Previous studies by some of the authors have proposed Cr‐free alternative compositions, although the morphology of the spinel precipitates has varied across the different suggested systems. The mechanisms involved in the formation of these distinct morphologies were...

article

Selective Enrichment of Low‐Abundance DNA Variants Based on Programmable Peptide Nucleic Acid Probes

Yi Zhang, Zhi Weng, Zixuan Huang, Qian Li, more

Chinese Journal of Chemistry > 42 > 21 > 2572 - 2580

Single‐nucleotide variants (SNVs) are crucial in disease development, but their accurate detection is challenging due to their low abundance and interference from wild‐type targets. Although nucleic acid analogs like peptide nucleic acids (PNAs) have been used for SNV detection, they often lack programmable sensitivity and specificity due to poorly calculated thermodynamics and kinetics. Here, we...

article

Modeling Charged Defects Using the Defect Energy Formalism With a Charge Sublattice Within a CALPHAD Framework

Adetoye H. Adekoya, G. Jeffrey Snyder

Advanced Functional Materials > 34 > 40 > n/a - n/a

The non‐stoichiometry of material compounds significantly influences their functional properties. In semiconductors, point defects determine whether a material is n‐type or p‐type and the concentration of charge carriers. Even in structural alloys and ion conductors used in batteries and fuel cells, non‐stoichiometry and dilute defects play an integral role in their function. The design of metal alloys...

article

Clustering‐Resistant Cu Single Atoms on Porous Au Nanoparticles Supported by TiO₂ for Sustainable Photoconversion of CO₂ into CH₄

Zhongkai Xie, Longhua Li, Shanhe Gong, Shengjie Xu, more

Angewandte Chemie International Edition > 63 > 40 > n/a - n/a

Photocatalysts based on single atoms (SAs) modification can lead to unprecedented reactivity with recent advances. However, the deactivation of SAs‐modified photocatalysts remains a critical challenge in the field of photocatalytic CO₂ reduction. In this study, we unveil the detrimental effect of CO intermediates on Cu single atoms (Cu‐SAs) during photocatalytic CO₂ reduction, leading to clustering...

article

Clustering‐Resistant Cu Single Atoms on Porous Au Nanoparticles Supported by TiO₂ for Sustainable Photoconversion of CO₂ into CH₄

Zhongkai Xie, Longhua Li, Shanhe Gong, Shengjie Xu, more

Angewandte Chemie > 136 > 40 > n/a - n/a

Photocatalysts based on single atoms (SAs) modification can lead to unprecedented reactivity with recent advances. However, the deactivation of SAs‐modified photocatalysts remains a critical challenge in the field of photocatalytic CO₂ reduction. In this study, we unveil the detrimental effect of CO intermediates on Cu single atoms (Cu‐SAs) during photocatalytic CO₂ reduction, leading to clustering...

article

Catalysis in the digital age: Unlocking the power of data with machine learning

Bokinala Moses Abraham, Mullapudi V. Jyothirmai, Priyanka Sinha, Francesc Viñes, more

Wiley Interdisciplinary Reviews: Computational Molecular Science > 14 > 5 > n/a - n/a

The design and discovery of new and improved catalysts are driving forces for accelerating scientific and technological innovations in the fields of energy conversion, environmental remediation, and chemical industry. Recently, the use of machine learning (ML) in combination with experimental and/or theoretical data has emerged as a powerful tool for identifying optimal catalysts for various applications...

article

Unlocking Enhanced Electrochemical Performance of MBene‐MoB Through Controlled Aluminum Dissipation from MoAlB

Shudan Wei, Girish Kale, Xiaojun Lai

Small > 20 > 38 > n/a - n/a

2D transition metal borides, known as MBenes, have attracted considerable attention due to their exceptional properties. This study explores the feasibility of aluminum (Al) etching from MoAlB using environmentally friendly and sustainable fluoride‐free dilute acidic/alkaline solutions at room temperature, revealing its thermodynamic and kinetic viability. Furthermore, it is found that complete removal...

article

Adsorption behaviors of As(III) on bentonite, diatomite, and hematite : implications for scientific remediation of arsenite contamination in soil

Kaibin Fu, Pengcheng Tang, Wei Zhang, Shu Chen, more

Physicochemical Problems of Mineral Processing > 2024 > Vol. 60, iss. 4 > art. no. 192381

Comprehensive understanding of As(III) sorption on natural minerals in contaminated soils is important for scientific decision making in remediation. In this study, the characteristics of As(III) adsorption on three minerals with different crystal structures and chemical compositions (bentonite; diatomite; and hematite) were investigated. The adsorption kinetics and thermodynamics were established...

article

Destabilization of the D2 domain of Thermotoga maritima arginine binding protein induced by guanidinium thiocyanate and its counteraction by stabilizing agents

Guido Izzi, Antonella Paladino, Rosario Oliva, Giovanni Barra, more

Protein Science > 33 > 9 > n/a - n/a

D2 is a structural and cooperative domain of Thermotoga maritima Arginine Binding Protein, that possesses a remarkable conformational stability, with a denaturation temperature of 102.6°C, at pH 7.4. The addition of potassium thiocyanate causes a significant decrease in the D2 denaturation temperature. The interactions of thiocyanate ions with D2 have been studied by means of isothermal titration...

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Search results

Biosorption of Pb(II) by the resistant Enterobacter sp.: Investigated by kinetics, equilibriumand thermodynamics

Prediction of the solubility in lipidic solvent mixture: Investigation of the modeling approach and thermodynamic analysis of solubility

A new and efficient mechanism for spark ignition engines

Calcium-dependent energetics of calmodulin domain interactions with regulatory regions of the Ryanodine Receptor Type 1 (RyR1)

Thermodynamics and dynamics of the hard-sphere system: From stable to metastable states

Hydride destabilization in core–shell nanoparticles

A thermodynamic study of the third PDZ domain of MAGUK neuronal protein PSD-95 reveals a complex three-state folding behavior

The nineteenth century conflict between mechanism and irreversibility

Unraveling Superior Elasticity and Controlled Thermal Expansion in Trigonal MBO₃ (M=Al, Ga) with Isolated [BO₃] Group: A Theoretical Perspective

Thermodynamic and Kinetic Regulation for Mg‐Based Hydrogen Storage Materials: Challenges, Strategies, and Perspectives

Study on mechanical properties and curing properties of shear‐thickening gel toughened epoxy resin

Designing eco‐friendly alternative microstructures for magnesia‐chromium aggregates

Selective Enrichment of Low‐Abundance DNA Variants Based on Programmable Peptide Nucleic Acid Probes

Modeling Charged Defects Using the Defect Energy Formalism With a Charge Sublattice Within a CALPHAD Framework

Clustering‐Resistant Cu Single Atoms on Porous Au Nanoparticles Supported by TiO₂ for Sustainable Photoconversion of CO₂ into CH₄

Clustering‐Resistant Cu Single Atoms on Porous Au Nanoparticles Supported by TiO₂ for Sustainable Photoconversion of CO₂ into CH₄

Catalysis in the digital age: Unlocking the power of data with machine learning

Unlocking Enhanced Electrochemical Performance of MBene‐MoB Through Controlled Aluminum Dissipation from MoAlB

Adsorption behaviors of As(III) on bentonite, diatomite, and hematite : implications for scientific remediation of arsenite contamination in soil

Destabilization of the D2 domain of Thermotoga maritima arginine binding protein induced by guanidinium thiocyanate and its counteraction by stabilizing agents

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