New and extended parameterization of the thermodynamic model AIOMFAC: calculation of activity coefficients for organic-inorganic mixtures containing carboxyl, hydroxyl, carbonyl, ether, ester, alkenyl, alkyl, and aromatic functional groups [PDF]
, 2011 We present a new and considerably extended parameterization of the thermodynamic activity coefficient model AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients) at room temperature.
Booth, A. M. +9 more
core +3 more sources
Potentiometric investigation of acid-base equilibria of two new pyrimidine derivatives in various methanol-water media [PDF]
Journal of the Serbian Chemical Society, 2006 The acid-base properties of 1-amino-5-benzoyl-4-phenyl-1H-pyrimidine-2-one (L1) and 1-amino-5-benzoyl-4-phenyl-1H-pyrimidine-2-thione (L2) were investigated potentiometrically at an ionic strength of 0.10M(LiCl) in 19.8, 33.6 and 55.9 % (v/v) methanol ...
Kiliç Hasan, Birol Er
doaj +1 more source
Conformational Preferences of 3-(Dimethylazinoyl)propanoic Acid as a Function of pH and Solvent; Intermolecular versus Intramolecular Hydrogen Bonding [PDF]
, 2009 The conformational equilibrium of 3-(dimethylazinoyl)propanoic acid (DMAPA, azinoyl = N^+(O^−) has a weak pH-dependence in D_2O, with a slight preference for trans in alkaline solutions.
Alley, Olivia J. +5 more
core +2 more sources
A microscopic description of acid-base equilibrium
, 2019 Acid-base reactions are ubiquitous in nature. Understanding their mechanisms is crucial in many fields, from biochemistry to industrial catalysis. Unfortunately, experiments only give limited information without much insight into the molecular behaviour.
Grifoni, Emanuele +2 more
core +1 more source
Interactions between cadmium and lead with acidic soils: Experimental evidence of similar adsorption patterns for a wide range of metal concentrations and the implications of metal migration [PDF]
, 2012 The importance of high- and low-affinity surface sites for cadmium and lead adsorption in typical European and Asian soils was investigated. Adsorption experiments on surface and deep horizons of acidic brown (Vosges, France) and red loess soils (Hunan ...
Leviel, E. +3 more
core +2 more sources
Acid-Base Equilibrium and Dielectric Environment Regulate Charge in Supramolecular Nanofibers
Frontiers in Chemistry, 2022 Peptide amphiphiles are a class of molecules that can self-assemble into a variety of supramolecular structures, including high-aspect-ratio nanofibers.
Rikkert J. Nap +17 more
doaj +1 more source
Fluid phase equilibria of the reacting mixture in the dimethyl carbonate synthesis from supercritical CO2 [PDF]
, 2003 In order to investigate the dimethyl carbonate synthesis from methanol and supercritical CO2, the thermodynamic behaviour of the reacting mixture, i.e. the quaternary methanol/CO2/DMC/water mixture, has to be known.
Badens, François +3 more
core +2 more sources
Gels, 2017 We investigate the chemical equilibria of weak polyelectrolyte nanogels with reaction ensemble Monte Carlo simulations. With this method, the chemical identity of the nanogel monomers can change between neutral or charged following the acid-base ...
David Sean +2 more
doaj +1 more source
Frontiers in Chemistry, 2023 In the present work, we report a computational study on some important chemical properties of the flavonoid isorhamnetin, used in traditional medicine in many countries.
Maciej Spiegel +4 more
doaj +1 more source
Digitalization in Thermodynamics [PDF]
, 2019 Digitalization is about data and how they are used. This has always been a key topic in applied thermodynamics. In the present work, the influence of the current wave of digitalization on thermodynamics is analyzed.
Bortz, Michael +5 more
core +1 more source