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Selected ApplicationsMaximum of physical properties at a minimum of time. The discrimination of chemicals with regards to their activity requests the prediction of several properties with a relatively fair accuracy. In doing so scientists need to have high performance tools that enable the automatic generation of these of these properties and in some cases the simultaneous execution of other tasks, such as selection criteria, before moving to the next step of the chemical selection process. Click here to download the complete application note. The structural and dynamic properties of a Nafion / Water mixture as studied by molecular dynamics. Nafion is a sulfonated tetrafluoroethylene copolymer developed by DuPont. It is the first of a class of synthetic polymers with ionic properties, which are called ionomers. Nafionʹs unique ionic properties are a result of incorporating perfluorovinyl ether groups terminated with sulfonate groups onto a tetrafluoroethylene backbone. Click here to download the complete application note. Modeling of bulk properties of Polycarbonate. Polycarbonates are an interesting group of thermoplastic polymers. They are easily worked, molded, and thermoformed as such, these plastics are very widely used in the modern chemical industry. Click here to download the complete application note. Simulation of Lipid Bilayer Membranes. Lipid bilayers are important materials both in biological systems, where they form the cell membrane of all living beings and in commercially available materials. Click here to download the complete application note. Multiscale simulations of green solvents: from ab initio to physical properties modeling Ionic liquids have received considerable attention by the chemical industry in recent years, mostly towards the development of environmentally benign processes. In this work, microscopic structure, dynamic and thermodynamic properties of imidazolium‐based ionic liquids are calculated using theoretical models that cover a wide range of length and time scales, from ab initio density functional theory (DFT) calculations to atomistic molecular simulation and finally to a macroscopic equation of state based on perturbation theory. Click here to download the complete application note. Treating dispersion effects in extended systems by hybrid MP2:DFT with QmPot The increasing demand for computational resources with increasing size of a chemical system is the major factor that hampers the application of ab initio methods to condensed phase and surface problems. Prominent examples of the latter are the determination of active site structures as well as the prediction of free energies and rates for elementary steps in enzymatic and heterogeneous catalysis.Click here to download the complete application note. Confined shear simulations of lubricants using the LAMMPS plugin Models were constructed using the MAPS simulation platform, and the shear simulations were performed using Scienomics LAMMPS plug-in within MAPS. In order to simulate the confined shear of the systems constructed in a manner described previously, the whole system was divided in three parts.Click here to download the complete application note. |
Newsletter Issue 9 * Q2 * 2009
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ApplicationsClick here to view or download our application folder
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