Molecular simulation studies of chemical equilibrium for several reactions in pores of slit-like and cylindrical geometry have shown a significant effect of the confinement on the equilibrium compositions, with differences of several orders of magnitude with respect to the bulk fluid phase in some cases. As a first step towards the calculation of rate constants in confinement, we have studied t...

A lignocellulosic waste oiltea shell (OTS) was evaluated as an inexpensive sorbent to remove methylene blue (MB) from aqueous solution. Fungal treatment of OTS increased the MB adsorption by modifying the physicochemical properties of OTS and simultaneously produced laccase as a beneficial co-product. Without fungal treatment, the maximum amount of adsorption (qm) of MB by OTS was 64.4 mg/g, wh...

An alternative phase-field model is presented for the simulation of microstructure evolution in polycrystalline materials existing of multiple phases and components. The model is able to treat concurrently phase transformations, diffusion controlled coarsening (Ostwald ripening) and grain growth. The equilibrium phase fractions and compositions are introduced using appropriate thermodynamic Gib...

The formation of precipitates during thermal processing of microalloyed steels greatly influences their mechanical properties. Precipitation behavior varies with steel composition and temperature history and can lead to beneficial grain refinement or detrimental transverse surface cracks. This work presents an efficient computational model of equilibrium precipitation of oxides, sulfides, nitri...

The prospect of extending existing metal-ceramic composites to those with the compositions that are far from thermodynamic equilibrium is examined. A current and pressure-assisted, rapid infiltration is proposed to fabricate composites, consisting of reactive metallic and ceramic phases with controlled microstructure and tunable properties. An aluminum (Al) alloy/Ti2AlC composite is selected as...

A method is proposed for calculating the nitrogen equilibrium partial pressure pN2 of stoichiometric and nonstoichiometric nitrides MNy and carbonitrides MCyN1ÿy (M ˆ Ti, Zr, Hf, V, Nb, Ta) with B1(NaCl)-type structure. Analytic forms are derived for the composition, nonstoichiometry, and temperature dependences of the nitrogen partial pressure of the afore-mentioned compounds. The partial pres...

We have studied the lattice parameter changes of L10 FePt nanoparticles annealed to near equilibrium as a function of composition by x-ray diffraction. We have found that the ~111! diffraction peak shifts linearly with composition, however, the c parameter mostly changes in the Pt rich compositions and the a parameter mostly changes in the Fe rich compositions with respect to the equiatomic com...

Mineralogic, chemical, and oxygen and hydrogen isotope compositions of 15 different phyllosilicate samples from Permo– Pennsylvanian-age paleosols of the eastern shelf of the Midland basin of Texas and the southern Anadarko basin are presented. Mixtures of 2 :1 phyllosilicates and kaolinite dominate most samples, although some samples consist of relatively pure 2 :1 phyllosilicates. Chemical an...

A thermodynamic database for the Al-Co-Cr-Ni system is built via the Calphad method by extrapolating re-assessed ternary subsystems. A minimum number of quaternary parameters are included, which are optimized using experimental phase equilibrium data obtained by electron probe micro-analysis and x-ray diffraction analysis of NiCoCrAlY alloys spanning a wide compositional range, after annealing ...