Polymer reference interaction site model
Web↑ R. Ishizuka, S.-H. Chong, and F. Hirata "An integral equation theory for inhomogeneous molecular fluids: The reference interaction site model approach", Journal of Chemical Physics 128 034504 (2008) ↑ Kenneth S. Schweizer and John G. Curro "Integral-equation theory of the structure of polymer melts", Physical Review Letters 58 pp. 246-249 ... WebResearch. Our research interests lie in the development and use of molecular models, theory, simulations, and machine learning to design new and improved materials for a variety of applications. In most of our projects our focus is on macromolecules (i.e., synthetic or biologically relevant polymers) and their structure, dynamics, and ...
Polymer reference interaction site model
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WebNov 7, 2010 · In the theoretical model, the renormalized technique of electrostatic potentials is combined with our recently proposed multisite semiflexible chain model to describe the … WebFeb 15, 1992 · The U.S. Department of Energy's Office of Scientific and Technical Information
WebA general approach, based on the polymer reference interaction site model (PRISM) integral equation theory, suitable for characterizing arbitrarily complex polyolefin melts is described. We tested the method by calculating the melt structures of linear polyethylene (PE) and isotactic polypropylene (iPP) and the spinodal decomposition temperatures for PE/iPP … WebMar 24, 2006 · The intensity profile can be fitted with a polydisperse sphere model, yielding a mean radius (11.0 nm) for the dendritic polyethylene that agrees well with the TEM images. ... as has been noted in recent polymer reference interaction site …
WebThe Polymer Reference Interaction Site Model (PRISM) theory describes the equilibrium spatial-correlations of liquid-like polymer systems. The goal of this tutorial is to educate … WebThe worm-like chain is one of the best theoretical models of the semiflexible polymer. The structure factor, ... Moreover, the structure factor is also the starting point of the polymer reference interaction site model (RISM) theory from which the close packing structure in the microscopic scale can be obtained .
WebNov 1, 2010 · Department of Chemical Engineering, Laboratory of Computational Chemistry, Beijing University of Chemical Technology, Beijing 100029, China a) Author to whom …
WebGeneric polymer models capturing the chain connectivity and the non-bonded excluded-volume interactions between polymer segments can be classified into hard- and soft-core models depending on their non-bonded pair potential. Here we compared the correlation effects on the structural and thermodynamic properties of the hard- and soft-core models … highmark wv timely filingWebA general off-lattice microscopic theory of the equilibrium properties of polymer mixtures is developed based on reference interaction site model integral equation methods. A derivation of a random-phase-approximation--like scattering function is presented along with a fully microscopic, general formula for the effective \ensuremath{\chi} parameter … small rural house designsWebThis chapter is focused on Polymer Reference Interaction Site Model (PRISM) theory and its use along with molecular simulation techniques for studying polymer nanocomposites (PNCs). In the first section of this chapter, we summarize key experimental and computational studies on PNCs from the literature to show the reader the types of … highmark.com member bcbswnyhtmlWebJun 1, 1993 · The thermodynamics of symmetric polymer blends is investigated using the polymer reference interaction site model integral equation theory with the new molecular … highmark wv provider resource centerWebpyPRISM is a Python-based, open-source framework for conducting Polymer Reference Interaction Site Model (PRISM) theory calculations. This framework aims to simplify PRISM-based studies by providing a user-friendly scripting interface for setting up and numerically solving the PRISM equations. highmarkbcbs loginWebThe three-dimensional reference interaction site model (3D-RISM) provides the solvent structure in the form of a 3D site distribution function, [Math Processing Error] g γ U V ( r), for each solvent site, [Math Processing Error] γ. It enables, at modest computational cost, the calculations of thermodynamics, electronic properties and ... small running watchWebApr 1, 2024 · J. G. Curro and K. S. Schweizer have developed a theoretical approach for describing the equilibrium structure and properties of polymers in the bulk and in solution. This theory, known as the Polymer Reference Interaction Site Model or PRISM theory, is based on an extension to polymers of liquid state methods originally developed for … highmark.com provider resource center