Search results for "Chemical substance"
showing 10 items of 53 documents
Chemical Reaction Monitoring Using Zero-Field Nuclear Magnetic Resonance Enables Study of Heterogeneous Samples in Metal Containers
2020
Abstract We demonstrate that heterogeneous/biphasic chemical reactions can be monitored with high spectroscopic resolution using zero‐field nuclear magnetic resonance spectroscopy. This is possible because magnetic susceptibility broadening is negligible at ultralow magnetic fields. We show the two‐step hydrogenation of dimethyl acetylenedicarboxylate with para‐enriched hydrogen gas in conventional glass NMR tubes, as well as in a titanium tube. The low frequency zero‐field NMR signals ensure that there is no significant signal attenuation arising from shielding by the electrically conductive sample container. This method paves the way for in situ monitoring of reactions in complex heteroge…
Fluorination of Cu(001) Surface by C60F48 Molecule Adsorption
2019
Copper surface functionalization by defluorination of C60F48 molecules with submonolayer and monolayer coverages on the Cu(001) crystal is studied by X-ray photoelectron spectroscopy. At room tempe...
Creep and recovery of epoxy/MWCNT nanocomposites
2012
Abstract Creep and creep–recovery of epoxy/multi-wall carbon nanotube (MWCNT) composites was studied in a wide range of applied loads in order to evaluate the contribution of nanotubes on the time-dependent behaviour of the epoxy matrix. Incorporation of up to 1 wt.% of C150P MWCNTs has negligible influence on the elastic, viscoelastic and viscoplastic response of the epoxy system. No systematic changes of the creep characteristics depending on the content of nanotubes are noticed in the range of stresses from 0.3 up to 0.75 from the ultimate strength. Creep resistance and recovery performance of the epoxy matrix is not negatively affected by the addition of MWCNTs and the same analytical m…
Exploiting seeding of random number generators for efficient domain decomposition parallelization of dissipative particle dynamics
2013
Abstract Dissipative particle dynamics (DPD) is a new promising method commonly used in coarse-grained simulations of soft matter and biomolecular systems at constant temperature. The DPD thermostat involves the evaluation of stochastic or random forces between pairs of neighboring particles in every time step. In a parallel computing environment, the transfer of these forces from node to node can be very time consuming. In this paper we describe the implementation of a seeded random number generator with three input seeds at each step which enables the complete generation of the pairwise stochastic forces in parallel DPD simulations with minimal communication between nodes.
Chromatographic estimation of the soil-sorption coefficients of organic compounds
2006
Abstract Soil-sorption coefficient ( K OC ) assessment is essential before placing a new chemical substance on the market. Since experimental K OC measurements are tedious, time-consuming and costly, alternative approaches to estimating K OC from other descriptors have been proposed. We review the use of chromatographic retention (log k ) values, obtained in different types of chromatographic systems, as descriptors to establish predictive log K OC -log k models. We highlighted critical aspects of such models and performed a comparative study using data in the literature. We compare two strategies to deal with the large variability of experimental log K OC data. We contrast the results of t…
Low-Q peak in X-ray patterns of choline-phenylalanine and homophenylalanine: a combined effect of chain and stacking
2016
Abstract In this contribution we report for the first time the X-ray patterns of choline-phenylalanine and choline-homophenylalanine ionic liquids. The presence of a low Q peak in both systems is another evidence that a long alkyl chain is not always needed to establish a nanodomain segregation in the liquid sufficient to be revealed by the diffraction experiment. These new data are compared with the diffraction patterns and the theoretical calculations of other choline-aminoacid ionic liquids recently reported. A significant role might be played by the stacking interactions between aromatic rings.
Determination of transport and kinetic properties in self-propagating high-temperature synthesis
2007
International audience; Exothermic reactions in solid powders are analyzed using the usual macroscopic modeling based on the heat transfer equation coupled to an Arrhenius type of dynamics. This problem have important applications in the synthesis of intermetallics and ceramic materials which occur when a high temperature reaction wave propagates throughout the system. Understanding the mechanism of such processes are thus crucial in mastering real laboratory experiments. We first analyze the model, both theoretically and numerically, for a set of representative parameters. We then use traditional data analyses procedures to estimate from the temperature profiles the same set of representat…
Xylochemical Synthesis of Cytotoxic 2-Aminophenoxazinone-Type Natural Products Through Oxidative Cross Coupling
2019
Today, the total synthesis of natural products mostly relies on the use of petroleum-based starting materials. The commercial availability of building blocks of this type often deflects attention away from lengthy synthetic routes required for the reintroduction of heteroatom substitution patterns lost in the geological process of kerogenesis. Herein, the use of wood-based starting materials, the so-called xylochemicals, for the synthesis of 2-aminophenoxazinone natural products is presented. The inherent heteroatom substitution patterns as well as chemical functionalities were employed and permitted a short and straightforward synthetic strategy. Moreover, a novel and “green” method for co…
Directing the self-assembly of semiconducting copolymers: the consequences of grafting linear or hyperbranched polyether side chains.
2013
The synthesis and self-assembly of novel semiconducting rod-coil type graft block copolymers based on poly(para-phenylene vinylene) (PPV) copolymers is presented, focusing on the ordering effect of linear versus hyperbranched side chains. Using an additional reactive ester block, highly polar, linear poly(ethylene glycol), and hyperbranched polyglycerol side chains are attached in a grafting-to approach. Remarkably, the resulting novel semiconducting graft copolymers with polyether side chains show different solubility and side-chain directed self-assembly behavior in various solvents, e.g., cylindrical or spherical superstructures in the size range of 10 to 120 nm, as shown by TEM. By adju…
Approaches to find complementary separation conditions for resolving complex mixtures by high-performance liquid chromatography
2012
Chromatographic problems are usually addressed trying to find out a single experimental condition aimed to resolve all compounds in the sample. However, very often, the chromatographic system is not able to provide full resolution. When a separation fails, the usual choice is introducing a drastic change in the chromatographic system (e.g. column, solvent, pH). There are, however, other possibilities that take advantage of the gathered information in the failed separation, without the need of new experiments, based on the concept of complementary separations (e.g. isocratic mobile phases, gradients, columns, chromatographic modes). One separation condition will focus on the resolution of so…