Volumetric behavior of water–methanol mixtures in the vicinity of the critical region

Molecular Dynamics Simulation of Na+–Cl– Ion-Pair in Water–Methanol Mixtures under Supercritical and Ambient Conditions

“…The experimental critical temperatures of water−methanol mixtures as a function of methanol mole fraction have been reported by Marshall et al but they have not reported the critical pressure data. 68 Bulemela et al 69 have studied the volumetric behavior of water−methanol mixtures in the vicinity of the critical region and they have given an empirical formula for calculating critical pressure. In our simulations, we have used the experimental critical temperatures and densities and the critical pressures estimated by the method of Bulemela et al 69 These parameters are given in Table S3 in the Supporting Information.…”

“…68 Bulemela et al 69 have studied the volumetric behavior of water−methanol mixtures in the vicinity of the critical region and they have given an empirical formula for calculating critical pressure. In our simulations, we have used the experimental critical temperatures and densities and the critical pressures estimated by the method of Bulemela et al 69 These parameters are given in Table S3 in the Supporting Information. Our computed densities agree with experimental critical densities very well and thus we conclude that potential models reproduce critical conditions quite well.…”

Prediction of rate constants of important chemical reactions in water radiation chemistry in sub and supercritical water – non-equilibrium reactions

“…Many properties of water depend on temperature and density, and this can significantly change the rate constants of reactions. 10,11,13,15,[67][68][69][70][71][72][73][74][75][76][77][78][79][80] These include the efficiency factor (cage effect), 7 the diffusion rate of different species, and the dielectric constant that influences the reactions of charged species. In this work, we considered all these aspects.…”

Volumetric behavior and solution microstructure of methanol–water mixture in sub- and supercritical state via density measurement and MD simulation

“…The laser-doppler instrument was further referred to give reliable data and the trend was confirmed [13]. Bulemela et al [14] showed that the excess molar volumes of methanol-water mixtures still remained negative at 300 • C and 20 MPa over the entire composition range. This means that there is a transition of solution structure between 300 • C and 400 • C that is both experimentally and theoretically interesting.…”