Photocatalytic degradation of organic water contaminants: Mechanisms involving hydroxyl radical attack

New force fields for carbon dioxide and nitrogen are introduced that quantitatively reproduce the vapor–liquid equilibria (VLE) of the neat systems and their mixtures with alkanes. In addition to the usual VLE calculations for pure CO2 and N2, calculations of the binary mixtures with propane were used in the force-field development to achieve a good balance between dispersive and electrostatic (quadrupole–quadrupole) interactions. The transferability of the force fields was then assessed from calculations of the VLE for the binary mixtures with n-hexane, the binary mixture of CO2/N2, and the ternary mixture of CO2 /N2/propane. The VLE calculations were carried out using configurational-bias Monte Carlo simulations in either the grand canonical ensemble with histogram–reweighting or in the Gibbs ensemble.

Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen

Over the last few decades, researchers have developed a number of empirical and theoretical models for the correlation and prediction of the thermophysical properties of pure fluids and mixtures treated as pseudo-pure fluids In this paper, a survey of all the state-of-the-art formulations of thermophysical properties is presented The most-accurate thermodynamic properties are obtained from multiparameter Helmholtz-energy-explicit-type formulations For the transport properties, a wider range of methods has been employed, including the extended corresponding states method All of the thermophysical property correlations described here have been implemented into CoolProp, an open-source thermophysical property library This library is written in C++, with wrappers available for the majority of programming languages and platforms of technical interest As of publication, 110 pure and pseudo-pure fluids are included in the library, as well as properties of 40 incompressible fluids and humid air The source code for the CoolProp library is included as an electronic annex

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Pure and Pseudo-pure Fluid Thermophysical Property Evaluation and the Open-Source Thermophysical Property Library CoolProp.

Catalyst productivity and selectivity to C5+ hydrocarbons are critical design criteria in the choice of Fischer-Tropsch synthesis (FTS) catalysts and reactors. Cobalt-based catalysts appear to provide the best compromise between performance and cost for the synthesis of hydrocarbons from CO/H2 mixtures. Optimum catalysts with high cobalt concentration and site density can be prepared by controlled reduction of nitrate precursors introduced via melt or aqueous impregnation methods. FTS turnover rates are independent of Co dispersion and support identity over the accessible dispersion range (0.01–0.12) at typical FTS conditions. At low reactant pressures or conversions, water increases FTS reaction rates and the selectivity to olefins and to C5+ hydrocarbons. These water effects depend on the identity of the support and lead to support effects on turnover rates at low CO conversions. Turnover rates increase when small amounts of Ru (Ru/Co<0.008 at.) are added to Co catalysts. C5+ selectivity increases with increasing Co site density because diffusion-enhanced readsorption of α-olefins reverses, β-hydrogen abstraction steps and inhibits chain termination. Severe diffusional restrictions, however, can also deplete CO within catalyst pellets and decrease chain growth probabilities. Therefore, optimum C5+ selectivities are obtained on catalysts with moderate diffusional restrictions. Diffusional constraints depend on pellet size and porosity and on the density and radial location of Co sites within catalyst pellets. Slurry bubble column reactors and the use of eggshell catalyst pellets in packed-bed reactors introduce design flexibility by decoupling the characteristic diffusion distance in catalyst pellets from pressure drop and other reactor constraints.

Design, synthesis, and use of cobalt-based Fischer-Tropsch synthesis catalysts

The Maxwell-Stefan approach to mass transfer

Chapter 1: The Estimation of Physical Properties. Chapter 2: Pure Component Constants. Chapter 3: Thermodynamic Properties of Ideal Gases. Chapter 4: Pressure-Volume-Temperature Relationships of Pure Gases and Liquids. Chapter 5: Pressure-Volume-Temperature Relationships of Mixtures. Chapter 6: Thermodynamic Properties of Pure Components and Mixtures. Chapter 7: Vapor Pressures and Enthalpies of Vaporization of Pure Fluids. Chapter 8: Fluid Phase Equilibria in Multicomponent Systems. Chapter 9: Viscosity. Chapter 10: Thermal Conductivity. Chapter 11: Diffusion Coefficients. Chapter 12: Surface Tension.

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Thomas Kilgore Sherwood

Papers

The Properties of Gases and Liquids

The properties of gases and liquids : their estimation and correlation

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