Theory and observations: Model simulations of the period 1955-1985

The main objective of the theoretical studies presented here is to apply models of stratospheric chemistry and transport in order to understand the processes that control stratospheric ozone and that are responsible for the observed variations. The model calculations are intended to simulate the observed behavior of atmospheric ozone over the past three decades (1955-1985), for which there exists a substantial record of both ground-based and, more recently, satellite measurements. Ozone concentrations in the atmosphere vary on different time scales and for several different causes. The models described here were designed to simulate the effect on ozone of changes in the concentration of such trace gases as CFC, CH4, N2O, and CO2. Changes from year to year in ultraviolet radiation associated with the solar cycle are also included in the models. A third source of variability explicitly considered is the sporadic introduction of large amounts of NO sub x into the stratosphere during atmospheric nuclear tests

Temperature-dependent quantum pair potentials and their application to dense partially ionized hydrogen plasmas

Extending our previous work \cite{filinov-etal.jpa03ik} we present a detailed discussion of accuracy and practical applications of finite-temperature pseudopotentials for two-component Coulomb systems. Different pseudopotentials are discussed: i) the diagonal Kelbg potential, ii) the off-diagonal Kelbg potential iii) the {\em improved} diagonal Kelbg potential, iv) an effective potential obtained with the Feynman-Kleinert variational principle v) the ``exact'' quantum pair potential derived from the two-particle density matrix. For the {\em improved} diagonal Kelbg potential a simple temperature dependent fit is derived which accurately reproduces the ``exact'' pair potential in the whole temperature range. The derived pseudopotentials are then used in path integral Monte Carlo (PIMC) and molecular dynamics (MD) simulations to obtain thermodynamical properties of strongly coupled hydrogen. It is demonstrated that classical MD simulations with spin-dependent interaction potentials for the electrons allow for an accurate description of the internal energy of hydrogen in the difficult regime of partial ionization down to the temperatures of about $60 000$ K. Finally, we point out an interesting relation between the quantum potentials and effective potentials used in density functional theory.Comment: 18 pages, 11 figure

Covalent modification of reduced graphene oxide with piperazine as a novel nanoadsorbent for removal of H2S gas

In the present research, piperazine grafted-reduced graphene oxide RGO-N-(piperazine) was synthesized through a three-step reaction and employed as a highly efficient nanoadsorbent for H2S gas removal. Temperature optimization within the range of 30–90 °C was set which significantly improved the adsorption capacity of the nanoadsorbent. The operational conditions including the initial concentration of H2S (60,000 ppm) with CH4 (15 vol%), H2O (10 vol%), O2 (3 vol%) and the rest by helium gas and gas hour space velocity (GHSV) 4000–6000 h−1 were examined on adsorption capacity. The results of the removal of H2S after 180 min by RGO-N-(piperazine), reduced graphene oxide (RGO), and graphene oxide (GO) were reported as 99.71, 99.18, and 99.38, respectively. Also, the output concentration of H2S after 180 min by RGO-N-(piperazine), RGO, and GO was found to be 170, 488, and 369 ppm, respectively. Both chemisorption and physisorption are suggested as mechanism in which the chemisorption is based on an acid–base reaction between H2S and amine, epoxy, hydroxyl functional groups on the surface of RGO-N-(piperazine), GO, and RGO. The piperazine augmentation of removal percentage can be attributed to the presence of amine functional groups in the case of RGO-N-(piperazine) versus RGO and GO. Finally, analyses of the equilibrium models used to describe the experimental data showed that the three-parameter isotherm equations Toth and Sips provided slightly better fits compared to the three-parameter isotherms