Publications associées à Apparent molar property

A Highly Water-Stable meta-Carborane-Based Copper Metal-Organic Framework for Efficient High-Temperature Butanol Separation

Biofuels are considered sustainable and renewable alternatives to conventional fossil fuels. Biobutanol has recently emerged as an attractive option compared to bioethanol and biodiesel, but a significant challenge in its production lies in the separation ...

AMER CHEMICAL SOC2020

The Investigation of Flory-Huggins Interaction Parameters for Amorphous Solid Dispersion Across the Entire Temperature and Composition Range

Esther Amstad

Amorphous solid dispersion (ASD) is one of the most promising enabling formulations featuring significant water solubility and bioavailability enhancements for biopharmaceutical classification system (BCS) class II and IV drugs. An accurate thermodynamic u ...

2019

Atomistic-continuum coupling of random alloys

William Curtin, Till Junge, Shankha Nag

Random alloys are multicomponent systems where the atomic type on each lattice site is independent of the atom types on any other lattice site. The fluctuations in local atomic configurations inherent to the random alloy prevents the accurate application o ...

IOP PUBLISHING LTD2019

Water Activity from Equilibrium Molecular Dynamics Simulations and Kirkwood-Buff Theory

Satoshi Takahama, Mária Lbadaoui-Darvas

Water activity and related thermodynamic properties are calculated for several aqueous solutions using equilibrium molecular dynamics in conjunction with the recent extension of the Kirkwood-Buff (KB) theory for closed systems. The general applicability of ...

AMER CHEMICAL SOC2019

Partial Molar Volumes of Aqua Ions from First Principles

Alfredo Pasquarello, Julia Anna Wiktor

Partial molar volumes of ions in water solution are calculated through pressures obtained from ab initio molecular dynamics simulations. The correct definition of pressure in charged systems subject to periodic boundary conditions requires access to the va ...

Amer Chemical Soc2017

Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Bronsted Acid Sites in Zeolites

Berend Smit

Experimental' measurements of the rate coefficient (k(app)) and apparent enthalpies and entropies of activation (Delta H-app arid Delta S-app) for alkane cracking catalyzed by acidic zeolites can be used to characterize the effects of zeolite structure and ...

American Chemical Society2015

Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture

Berend Smit, Rocio Mercado, Johanna Maria Huck, Hui Wang

Porous covalent polymers are attracting increasing interest in the fields of gas adsorption, gas separation, and catalysis due to their fertile synthetic polymer chemistry, large internal surface areas, and ultrahigh hydrothermal stabilities. While precise ...

American Chemical Society2015

Solid Solutions of Lead Metaniobate-Stabilization of the Ferroelectric Polymorph and the Effect on the Lattice Parameters, Dielectric, Ferroelectric, and Piezoelectric Properties

Nava Setter, Dragan Damjanovic, Alberto Biancoli, Barbara Maraston Fraygola, Mtabazi Geofrey Sahini

Ferroelectric orthorhombic lead metaniobate (PbNb2O6) is known to be metastable with respect to the thermodynamically stable nonferroelectric rhombohedral polymorph. The high-temperature tetragonal to low temperature rhombohedral phase transition is recons ...

Wiley-Blackwell2014

Synthesis and photopolymerization of Tween 20 Methacrylate/N-vinyl-2-Pyrrolidone blend

Dominique Pioletti, Pierre-Etienne Bourban, John Christopher Plummer, Ana Borges de Couraça

Poly(oxyethylene 20 sorbitan) monolaurate (Tween® 20) methacrylates were synthesized by coupling methacryloyl chloride (MeOCl) to Tween 20 in the presence of 4-(N,N-dimethylamino) pyridine, using THF as a solvent, in order to investigate their suitability ...

Elsevier Science Bv2012

The kinetic parameters and energy cost of the Hsp70 chaperone as a polypeptide unfoldase

Paolo De Los Rios, Pierre Goloubinoff

Hsp70-Hsp40-NEF and possibly Hsp100 are the only known molecular chaperones that can use the energy of ATP to convert stably pre-aggregated polypeptides into natively refolded proteins. However, the kinetic parameters and ATP costs have remained elusive be ...

Nature Publishing Group2010