Monte Carlo And Molecular Dynamics Simulations In Polymer Science Pdf


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monte carlo and molecular dynamics simulations in polymer science pdf

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Monte Carlo method

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Molecular Dynamics in Membranes

We adapt this method to molecular dynamics simulations and demonstrate its excellent accelerating effect by simulating the folding of a short peptide commonly used to gauge the performance of algorithms. The method is compared to the well established parallel tempering approach and is found to yield similar performance for the same computational resources. In contrast to other methods, however, population annealing scales to a nearly arbitrary number of parallel processors, and it is thus a unique tool that enables molecular dynamics to tap into the massively parallel computing power available in supercomputers that is so much needed for a range of difficult computational problems. COVID has impacted many institutions and organizations around the world, disrupting the progress of research. Through this difficult time APS and the Physical Review editorial office are fully equipped and actively working to support researchers by continuing to carry out all editorial and peer-review functions and publish research in the journals as well as minimizing disruption to journal access. We appreciate your continued effort and commitment to helping advance science, and allowing us to publish the best physics journals in the world.

Over the last 30 years, detailed atomistic molecular modeling techniques, namely, the molecular dynamics MD and the Monte Carlo MC , have become a widely used method for the investigation of the molecular structure of membrane materials and transport properties in various membrane operations Binder ; Gubbins and Moore ; Hofmann and Tocci ; Maginn and Elliot ; Theodorou , ; Razmus and Hall ; Harmandaris and Mavrantzas Molecular dynamics simulations have been used to build or modify membranes and to investigate the physical and surface properties of membranes used in gas separation and water treatment processes. The molecular modeling of polymer-based membrane materials generally starts with the construction of typically rectangular packing models Hofmann and Tocci There, the related chain segments of the respective polymer are arranged in a realistic, that is, statistically possible, way. The limited lateral dimensions of packing models of Skip to main content Skip to table of contents.


Computer simulations in polymer science pursue a two{fold goal. The rst is to where the Brownian Dynamics step is re{interpreted as a Monte Carlo trial move​.


Section of Theory and computer simulations in materials science and condensed matter physics

Box , Eindhoven, The Netherlands. We review recent results from computer simulation studies of polymer glasses, from the chain dynamics around the glass transition temperature T g to the mechanical behaviour below T g. These results clearly show that modern computer simulations are able to address and give clear answers to some important issues in the field, in spite of the obvious limitations in terms of length and time scales. In the present review we discuss the cooling rate effects, and the dynamic slowing down of different relaxation processes when approaching T g for both model and chemistry-specific polymer glasses. The impact of geometric confinement on the glass transition is discussed in detail.

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Chain architecture effect on static and dynamic properties of unentangled polymers is explored by molecular dynamics simulation and Rouse mode analysis based on graph theory.

The bond-fluctuation model of polymer chains has been used to study layers of end-grafted polymers anchoring at repulsive walls for a broad range of chain length, grafting densities and solvent quality. The dynamics of monomers and associated relaxation times are investigated and interpreted by phenomenological theories and scaling arguments. The case is also considered where a chain is cut off from its anchor point and the chain is subsequently expelled from the brush.

Chain architecture effect on static and dynamic properties of unentangled polymers is explored by molecular dynamics simulation and Rouse mode analysis based on graph theory. For rings, unlike open chains they are compact in term of global sizes. Due to EV effect and nonconcatenated constraints their local structure exhibits a quite different non-Gaussian behavior from open chains, i.

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Monte Carlo and molecular dynamics simulations in polymer sciences/. [edited by] Kurt Binder, p. cm. ISBN 1. Polymers—Computer simulation.

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