Results 1 to 10 of about 398,169 (307)
Two-Phase Equilibrium Conditions in Nanopores [PDF]
Nanomaterials, 2020 It is known that thermodynamic properties of a system change upon confinement. To know how, is important for modelling of porous media. We propose to use Hill’s systematic thermodynamic analysis of confined systems to describe two-phase equilibrium
Michael T. Rauter +7 more
doaj +7 more sources
Tautomeric Equilibrium in Condensed Phases [PDF]
Journal of Chemical Theory and Computation, 2020 We present an ab initio molecular dynamics (MD) investigation of the tautomeric equilibrium for aqueous solutions of glycine and acetone at realistic experimental conditions. Metadynamics is used to accelerate proton migration among tautomeric centers.
Emanuele Grifoni +2 more
openaire +4 more sources
Frontiers in Earth Science, 2023 Improving the robustness and efficiency of flash calculations in phase equilibrium is crucial for reservoir simulation. DL-KF (Deep Learning for K-values and Fugacity Calculation) modeling is proposed to accelerate phase equilibrium calculation using ...
Zhixue Zheng, Yuan Di, Enyi Yu
doaj +1 more source
Force Field for Calculation of the Vapor-Liquid Phase Equilibrium of trans-Decalin
ChemEngineering, 2023 Based on the TraPPE force field, previously unknown values of the parameters of the intermolecular interaction potential of trans-decalin were determined.
Ivan P. Anashkin, Alexander V. Klinov
doaj +1 more source
Experimental Investigation of the Isothermal Section in the Al–Si–Y System at 773 K
Metals, 2022 The phase equilibrium and phase transformation of the Al–Si–Y ternary system were investigated in 80 annealed alloys using an electron probe microanalysis (EPMA), X-ray diffractometry (XRD) and differential scanning calorimetry (DSC).
Lu Yang +11 more
doaj +1 more source
Stimuli-Induced Non-Equilibrium Phase Transitions in Polyelectrolytesurfactant Complex Coacervates [PDF]
, 2020 Polyelectrolyte-surfactant complexes (PESCs) are important soft colloids with applications in the field of personal care, cosmetics, pharmaceutics and much else.
Patrick, Le Griel +4 more
core +1 more source
On the accounting of capillary forces in the modeling of gas-condensate mixtures
Известия высших учебных заведений: Нефть и газ, 2022 This article is devoted to the study of the effect of the capillary pressure jump (CPJ) on the phase equilibrium between the liquid and gas phases, which are described by the Peng-Robinson equation of state.
M. I. Raikovskyi +2 more
doaj +1 more source
Computer-Aided Lipid Design: phase equilibrium modeling for product design [PDF]
, 2010 The aim of this work is use phase equilibrium modeling as an auxiliary tool for product design, especially for those whose desired final properties are directly related to solid fat content (SFC) and melting behaviour.
Moises T. dos Santos +5 more
core +1 more source
Phase Equilibrium and Optimization Tools: Application for Enhanced Structured Lipids for Foods [PDF]
, 2010 Solid-liquid phase equilibrium modeling of triacylglycerols mixtures is essential for lipids design. Considering the α polymorphism and liquid phase as ideal, the Margules 2-suffix excess Gibbs energy model with predictive binary parameter correlations ...
SANTOS, Moises Teles dos +7 more
core +1 more source
Experimental Investigation of the Ti-Nb-Sn Isothermal Section at 1173 K
Metals, 2016 Isothermal section of Ti-Nb-Sn at 1173 K was experimentally studied by back-scattered electron, electron probe microanalysis and X-ray diffraction analysis. Solid solution phase β(Ti, Nb), liquid Sn and eight intermetallic compounds Ti3Sn, Ti2Sn, Ti5Sn3,
Jianli Wang +5 more
doaj +1 more source