Search results for " surface"
showing 10 items of 2838 documents
Carbohydrate-supramolecular gels : adsorbents for chromium(VI) removal from wastewater.
2019
Abstract Hypothesis To overcome the contamination of water by heavy metals the adsorption of the pollutant on gel phases is an attractive solution since gels are inexpensive, potentially highly efficient and form a distinct phase while allowing diffusion of the contaminated water throughout the material. This work tests the chromium(VI) adsorbent capacity of new supramolecular gels for Chromium(VI) removal from wastewater. Experiments First hydrophobic imidazolium salts of carbohydrate anions were synthesised as new gelators. Subsequently, they were dissolved in a solvent by heating and, after cooling overnight, to give the formation of supramolecular gels. The properties of the resulting g…
On the use of reduced active space in CASSCF calculations
2014
Abstract The complete active space self-consistent field (CASSCF) method is one of the most used approaches to explore theoretically non-adiabatic photochemical processes in medium-size molecular systems. It is also frequently utilized in direct dynamics studies because this method offers a reliable description of the electronic state mixing in the regions of surface crossings (conical intersections). In this context, however, the large computational demand required to perform such on-the-fly molecular dynamics simulations using CASSCF as the electronic structure method means that only relatively small active space can be handled (typically not more than 10 electrons distributed in 10 orbit…
Multiscale analyses and characterizations of surface topographies
2018
International audience; This work studies multiscale analyses and characterizations of surface topographies from the engineering and scientific literature with an emphasis on production engineering research and design. It highlights methods that provide strong correlations between topographies and performance or topographies and processes, and methods that can confidently discriminate topographies that were processed or that perform differently. These methods have commonalities in geometric characterizations at certain scales, which are observable with statistics and measurements. It also develops a semantic and theoretical framework and proposes a new system for organizing and designating …
Comparative Hybrid Hartree-Fock-DFT Calculations of WO2-Terminated Cubic WO3 as Well as SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces
2021
We greatly acknowledge the financial support via the ERAF Project No. 1.1.1.1/18/A/073. Calculations were performed using Latvian Super Cluster (LASC), located in the Center of Excellence at Institute of Solid State Physics, the University of Latvia, which is supported by European Union Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-Teaming Phase 2 under Grant Agreement No. 739508, project CAMART.
Systematic trends in YAlO3, SrTiO3, BaTiO3, BaZrO3 (001) and (111) surface ab initio calculations
2019
We greatly acknowledge the financial support via Latvian-Ukrainian Joint Research Project No. LV-UA/2018/2, Latvian Council of Science Grant No. 2018/2-0083 “Theoretical prediction of hybrid nanostructured photocatalytic materials for efficient water splitting”, Latvian Council of Science Grant No. 2018/1-0214 as well as ERAF Project No. 1.1.1.1/18/A/073.
Computation of the topological type of a real Riemann surface
2014
We present an algorithm for the computation of the topological type of a real compact Riemann surface associated to an algebraic curve, i.e., its genus and the properties of the set of fixed points of the anti-holomorphic involution τ \tau , namely, the number of its connected components, and whether this set divides the surface into one or two connected components. This is achieved by transforming an arbitrary canonical homology basis to a homology basis where the A \mathcal {A} -cycles are invariant under the anti-holomorphic involution τ \tau .
Arithmetic and geometry of a K3 surface emerging from virtual corrections to Drell–Yan scattering
2020
We study a K3 surface, which appears in the two-loop mixed electroweak-quantum chromodynamic virtual corrections to Drell--Yan scattering. A detailed analysis of the geometric Picard lattice is presented, computing its rank and discriminant in two independent ways: first using explicit divisors on the surface and then using an explicit elliptic fibration. We also study in detail the elliptic fibrations of the surface and use them to provide an explicit Shioda--Inose structure. Moreover, we point out the physical relevance of our results.
The solvent-excluding surface as a descriptor of ionic channels: Gramicidin-A
1998
Abstract We have set out a methodology for checking the performance of the methods used to compute the Solvent-Excluding Surface. The method consists of computing the area of the Solvent-Excluding Surface of a model of channel, with a fixed pore size, for several values of the solvent radius. The graphical representation of the value of the area versus the radius of the solvent sphere shows a sharp change just at the radius of the pore. With this model we may analyze the ability of each method to describe small changes of the surface. We made the study with GEPOL93, older versions of GEPOL and MSDOT. The study is applied to a natural protein channel, as is Gramicidin-A, showing that this ty…
Toward a density functional description of liquid pH2.
2010
A finite-temperature density functional approach to describe the properties of parahydrogen in the liquid-vapor coexistence region is presented. The first proposed functional is zero-range, where the density-gradient term is adjusted so as to reproduce the surface tension of the liquid-vapor interface at low temperature. The second functional is finite-range and, while it is fitted to reproduce bulk pH2 properties only, it is shown to yield surface properties in good agreement with experiments. These functionals are used to study the surface thickness of the liquid-vapor interface, the wetting transition of parahydrogen on a planar Rb model surface, and homogeneous cavitation in bulk liquid…
Surface area, density and porosity measurements using the magnetic suspension balance
1989
The advantage of gravimetry in the determination of surface area is discussed in comparison with the volumetric method. The magnetic suspension balance is described and new developments are presented. As an example of the application of gravimetric measurements the determination of apparent density and specific surface area before and after oxidation of a Poco graphite are described.