Search results for "Density"
showing 10 items of 4402 documents
A new C–C bond formation model based on the quantum chemical topology of electron density
2014
ELF topological analyses of bonding changes in non-polar, polar and ionic organic reactions involving the participation of CC(X) double bonds make it possible to establish a unified model for C–C bond formation. This model is characterised by a C-to-C coupling of two pseudoradical centers generated at the most significant atoms of the reacting molecules. The global electron density transfer process that takes place along polar and ionic reactions favours the creation of these pseudoradical centers at the most nucleophilic/electrophilic centers of the reacting molecules, decreasing activation energies. The proposed reactivity model based on the topological analysis of the changes in electron…
ChemInform Abstract: A New C-C Bond Formation Model Based on the Quantum Chemical Topology of Electron Density
2014
ELF topological analyses of bonding changes in non-polar, polar and ionic organic reactions involving the participation of CC(X) double bonds make it possible to establish a unified model for C–C bond formation. This model is characterised by a C-to-C coupling of two pseudoradical centers generated at the most significant atoms of the reacting molecules. The global electron density transfer process that takes place along polar and ionic reactions favours the creation of these pseudoradical centers at the most nucleophilic/electrophilic centers of the reacting molecules, decreasing activation energies. The proposed reactivity model based on the topological analysis of the changes in electron…
Approaching an experimental electron density model of the biologically active trans ‐epoxysuccinyl amide group—Substituent effects vs. crystal packing
2017
The trans-epoxysuccinyl amide group as a biologically active moiety in cysteine protease inhibitors such as loxistatin acid E64c has been used as a benchmark system for theoretical studies of environmental effects on the electron density of small active ingredients in relation to their biological activity. Here, the synthesis and the electronic properties of the smallest possible active site model compound are reported to close the gap between the unknown experimental electron density of trans-epoxysuccinyl amides and the well-known function of related drugs. Intramolecular substituent effects are separated from intermolecular crystal packing effects on the electron density, which allows us…
Can Experimental Electron-Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low-Molecular Weight Enzyme Ligands?
2013
The case of protease inhibitor model compounds incorporating an aziridine or epoxide ring is used to exemplify how application of experimental electron-density techniques can be used to explain the biological properties of low-molecular weight enzyme ligands. This is furthermore seen in the light of a comparison of crystal and enzyme environments employing QM/MM computations to elucidate to which extent the properties in the crystal can be used to predict behavior in the biological surrounding.
Salt concentration and particle density dependence of electrophoretic mobilities of spherical colloids in aqueous suspension.
2007
Using laser Doppler velocimetry in the superheterodyne mode, we conducted a systematic study of the electrophoretic mobility of dispersions of small silica spheres (a=18 nm) suspended in water at different salinities and particle concentrations. The concentration of NaCl was varied from 40 microM up to 16 mM, while the particle concentrations were varied between 4.2x10(18) and 2.1x10(20) m-3. We find a decrease of mobility with increasing salt concentrations and an increase with increased particle number densities. The latter observation is not backed by the standard cell model of electrophoresis with Shilov-Zharkikh boundary conditions. Rather, if the experimental data are interpreted with…
Rheological Behaviour, Mechanical Properties and Processability of Biodegradable Polymer Systems for Film Blowing
2017
Films for agricultural or packaging applications are typically made of low density polyethylene (LDPE). They are produced through the film blowing process, which requires the use of polymers with suitable rheological properties. Furthermore, the short shelf-life which is often related to many packed products leads to huge amounts of plastic-based wastes. This suggests the use of biodegradable and/or compostable polymers in replacement for traditional ones. To this regard, only few data exist on the rheological properties of biodegradable polymers undergoing film blowing processing. In this work, a detailed investigation on the rheological, mechanical and processability behaviour of some bio…
Tailoring the anionic function and the side chains of comb-like superplasticizers to improve their adsorption
2015
Nowadays admixtures and especially superplasticizers are unavoidable components of the concrete formulation. The high fluidizing efficiency of the comb-like superplasticizers must not overshadow their high costs. This study aims to determine the PCE structure parameters which influence their adsorption in order to enhance their resistance to sulfate competitive adsorption and thus minimize their dosage. The PCE adsorption has been studied on calcite and ettringite which are both surfaces representative of early hydrating cement. The effect of the POE side chain length and density and also of the PCE anionic function i.e. carboxylate, dicarboxylate or phosphate on the adsorption has been ana…
Correlation between processability and properties of a high density polyethylene by a rheological approach
2002
The thermal-oxidative and thermal-mechanical stability of high density polyethylene (chromium based catalyst technology) was examined at many different temperatures using a rheological approach. The changes in molecular structure, which take place during processing, have been studied using a Clextral co-rotating twin-screw extruder in comparison with dynamic measurements performed with a rotational rheometer under definite conditions of temperature, strain and frequency and in presence of air. In order to evaluate the degradation response, an investigation of elastic modulus G' as a function of frequency ω on the residual sample after ageing has been carried out. The molecular weight increa…
Triboelectrification of nanocomposites using identical polymer matrixes with different concentrations of nanoparticle fillers
2021
In this study, we investigate triboelectrification in polymer-based nanocomposites using identical polymer matrixes containing different concentrations of nanoparticles (NPs). The triboelectric surface charge density on polymer layers increased as the difference in nanoparticle filler concentration between the two triboelectric layers escalated, despite the fact that the polymer matrix was the same in both layers. This effect was observed in tests of various polymer types and filler NPs. Our mechanical experiments and finite element analysis simulations confirmed that polymeric triboelectrification is related to the surface viscoelastic deformation that occurs during mechanical contact and …
Effect of compatibilization on the photo-oxidation behaviour of polyethylene/polyamide 6 blends and their nanocomposites
2015
Abstract Polymer based nanocomposites are increasingly attracting interest from academia and industry, and the use of polymer blends as matrices greatly increase their potential field of application. In order to improve their characteristics, the use of compatibilizers acting on the blend components is mandatory. However, this also leads to rising concerns regarding the behaviour of polymer blend based nanocomposites upon being subjected to photo-oxidative degradation. It is known that morphology can deeply influence the photo-oxidative behaviour, and this can be therefore deeply influenced by the blend components and by the use of compatibilizers. In this work, polymer blend nanocomposites…