A new study of associating inhomogeneous fluids with classical density functional theory

ABSTRACT

A new density functional for the study of associating inhomogeneous fluids based on Wertheim's first-order thermodynamic perturbation theory is presented and compared to the most currently used associating density functionals. This functional is developed using the weighted density approximation in the range of association of hard spheres. We implement this functional within the framework of classical density functional theory together with modified fundamental measure theory to account for volume exclusion of hard spheres. This approach is tested against molecular simulations from literature of pure associating hard spheres and mixtures of non-associationg and associating hard spheres with different number of bonding sites close to a hard uniform wall. Furthermore, we compare and review our results with the performance of associating functionals from literature, one based on fundamental measure theory and the inhomogeneous version of Wertheim's perturbation theory. Results obtained with classical DFT and the three functionals show excellent agreement with molecular simulations in systems with one hard wall. For the cases of small pores where only one or two layers of fluid are allowed discrepancies between results with classical DFT and molecular simulations were found.     

Geometry of an Accelerated Rotating Disk

We analyze the geometry of a rotating disk with a tangential acceleration in the framework of the theory of Special Relativity, using the kinematic linear differential system that verifies the relative position vector of time-like curves in a Fermi reference. A numerical integration of these equations for a generic initial value problem is made up and the results are compared with those obtained in other works.     

Inclusive (γ, N), (γ, NN) and (γ, Nπ) reactions in nuclei at intermediate energies

Differential cross sections of nucleons excited in photonuclear reactions in medium and heavy nuclei are studied by considering all relevant reaction mechanisms leading to the excitation of protons or neutrons. We take advantage of previous microscopic studies for the absorption and scattering of photons and photoproduced pions, and implement a simulation code in order to take into account the propagation of the nucleons as well as their collisions with other nucleons in the nuclear medium, which generate secondary excited nucleons. Comparison with experimental data is done. Cross sections for nucleon emission in coincidence with one pion are also calculated, and some coincidence observables are discussed.     

Comparison of Several Calibration Procedures for Glass Electrodes in Proton Concentration

Several reported procedures for calibrating glass electrodes in proton concentration are compared. Some recommendations for non-experts are also given. The examined procedures can be classified into two broad categories, namely: those based on direct potential difference measurements of solutions of known proton concentration and those that use one or several pH standards to calibrate the electrode and subsequently measure the pH of solutions containing known proton concentrations. With a single buffer, the two types of procedures lead to equivalent results. However, if two pH buffers are used, the slope of the calibration graph in proton concentration will differ from the real electrode slope to an extent proportional to the difference between the liquid junction potentials of the two buffers. Therefore, any other method is preferable under these circumstances.