Search results for "Van 't Hoff equation"

showing 2 items of 2 documents

Speciation Studies of Bifunctional 3-Hydroxy-4-Pyridinone Ligands in the Presence of Zn2+ at Different Ionic Strengths and Temperatures

2019

The acid&ndash

acid–base properties3 hydroxy 4 pyridinonePharmaceutical ScienceIonic bondingProtonation02 engineering and technologyAnalytical Chemistry03 medical and health sciencessymbols.namesakechemistry.chemical_compoundacid base propertiesZn-complexationDrug Discoveryspecific ion interaction theorySettore CHIM/01 - Chimica AnaliticaPhysical and Theoretical ChemistryBifunctionalEquilibrium constant030304 developmental biologyVan 't Hoff equation0303 health sciencesLigandOrganic Chemistryextended Debye Hückel3-hydroxy-4-pyridinone3 hydroxy 4 pyridinone; speciation; acid base properties; extended Debye Hückel; Zn-complexation; specific ion interaction theory; van’t Hoff equation; sequestering ability021001 nanoscience & nanotechnologysequestering abilityextended Debye–Hückel3. Good healthvan’t Hoff equationSpecific ion interaction theorychemistryspeciationChemistry (miscellaneous)Ionic strengthsymbolsMolecular MedicinePhysical chemistry0210 nano-technologyacid–base propertie
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The reaction enthalpy of hydrogen dissociation calculated with the Small System Method from simulation of molecular fluctuations.

2014

We show how we can find the enthalpy of a chemical reaction under non-ideal conditions using the Small System Method to sample molecular dynamics simulation data for fluctuating variables. This method, created with Hill's thermodynamic analysis, is used to find properties in the thermodynamic limit, such as thermodynamic correction factors, partial enthalpies, volumes, heat capacities and compressibility. The values in the thermodynamic limit at (T,V, μj) are then easily transformed into other ensembles, (T,V,Nj) and (T,P,Nj), where the last ensemble gives the partial molar properties which are of interest to chemists. The dissociation of hydrogen from molecules to atoms was used as a conve…

Standard enthalpy of reactionChemistryThermodynamic equilibriumEnthalpyGeneral Physics and AstronomyThermodynamicsPartial molar propertyThermodynamic databases for pure substancessymbols.namesakeThermodynamic limitsymbolsPhysical and Theoretical ChemistryEquilibrium constantVan 't Hoff equationPhysical chemistry chemical physics : PCCP
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