Results 101 to 110 of about 271,187 (281)

HighPGibbs, a Practical Tool for Fluid‐Rock Thermodynamic Simulation in Deep Earth and its Application on Calculating Nitrogen Speciation in Subduction Zone Fluids

open access: yesGeochemistry, Geophysics, Geosystems, 2020
The HighPGibbs program is designed to calculate thermodynamic equilibrium of fluid‐rock systems up to depths of lithospheric mantle. It uses the Gibbs free energy minimization function of the HCh package to calculate mineral‐fluid equilibrium.
Richen Zhong   +5 more
doaj   +1 more source

Polynomial coefficients of thermochemical data for the C-H-O-N system [PDF]

open access: yes
Thermodynamic data are required input for the finite kinetics and equilibrium computer programs needed for modeling the combustion of hydrocarbons in the fields of energy and pollution research.
Mclain, A. G., Wakelyn, N. T.
core   +1 more source

MnI‐Functionalized Covalent Organic Framework as Efficient Electrocatalyst for CO2 Reduction in a Catholyte‐Free Zero‐Gap Electrolyzer

open access: yesAdvanced Functional Materials, EarlyView.
This work demonstrates the successful integration of a phenanthroline‐based 2D COF with MnI catalytic sites into a catholyte‐free membrane‐electrode‐assembly cell for CO2 electroreduction. The crystalline COF actively suppresses Mn⁰–Mn⁰ dimerization, achieving a turnover frequency of 617 h⁻¹ at 2.8 V (full‐cell potential), and enabling stable operation.
Laura Spies   +8 more
wiley   +1 more source

Analytical and Computational Methods for the Estimation of Drug-Polymer Solubility and Miscibility in Solid Dispersions Development

open access: yesPharmaceutics, 2019
The development of stable solid dispersion formulations that maintain desired improvement of drug dissolution rate during the entire shelf life requires the analysis of drug-polymer solubility and miscibility.
Djordje Medarević   +4 more
doaj   +1 more source

Thermodynamics and combustion modeling [PDF]

open access: yes
Modeling fluid phase phenomena blends the conservation equations of continuum mechanics with the property equations of thermodynamics. The thermodynamic contribution becomes especially important when the phenomena involve chemical reactions as they do in
Zeleznik, Frank J.
core   +1 more source

Selective Benzene Capture by Metal‐Organic Frameworks

open access: yesAdvanced Functional Materials, EarlyView.
Metal‐organic frameworks (MOFs) hold significant potential for capturing benzene from air emissions and hydrocarbon mixtures in liquid phases. This capability stems from their precisely engineered structures, versatile chemistries, and diverse binding interactions.
Zongsu Han   +4 more
wiley   +1 more source

Flexibility and Dynamicity Enhances and Controls Supramolecular Self‐Assembly of Zinc(II) Metallogels

open access: yesAdvanced Functional Materials, EarlyView.
Zinc(II) coordination complexes with tunable aryloxy‐imine ligands exhibit controllable supramolecular self‐assembly into hierarchical fibrous structures. Coordination‐driven stacking, not π–π interactions, enables gelation, dynamic assembly/disassembly, and enhanced nanomechanical properties.
Merlin R. Stühler   +10 more
wiley   +1 more source

Tuning the Dielectric Properties of Individual Clay Nanosheets by Interlayer Composition: Toward Nano‐Electret Materials

open access: yesAdvanced Functional Materials, EarlyView.
The dielectric properties of clays are studied on the level of individual monolayers and functional double stacks. The material breakdown characteristics and charge storage performance are analyzed. For illustration, a defined charge pattern representing a cuneiform character is produced, written into a microscopic clay tile, referencing the origins of
Sebastian Gödrich   +6 more
wiley   +1 more source

Uncertainty-Aware Design of High-Entropy Alloys via Ensemble Thermodynamic Modeling and Search Space Pruning

open access: yesApplied Sciences
The discovery and design of high-entropy alloys (HEAs) faces significant challenges due to the vast combinatorial design space and uncertainties in thermodynamic data.
Roman Dębski   +3 more
doaj   +1 more source

Selective and Precise Editing of Digital Polymers Through Parallel or Series Toehold‐Mediated Strand Displacement

open access: yesAdvanced Functional Materials, EarlyView.
A sequence‐encoded supramolecular construct containing two accessible toeholds is developed herein for enabling multiple editing operations. By introducing specific input strands, it is possible to selectively erase or rewrite digital content through parallel or series toehold‐mediated strand displacement (PTMSD or STMSD).
Jakub Ossowski   +3 more
wiley   +1 more source

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