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WIREs Comput Mol Sci
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Chameleon: A generalized, connectivity altering software for tackling properties of realistic polymer systems

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Chameleon, a generalized Monte Carlo software for the phase space analysis of complex, realistic polymer systems is presented. Chameleon implements the so‐called connectivity altering technique applied on polymer chains through Monte Carlo moves that do not mimic actual dynamics. These moves enable an accurate and fast sampling of configuration space and produce a robust environment for the prediction of the polymer's properties. Chameleon's capabilities are presented through a series of computations on well‐studied systems, namely polyethylene (PE), polystyrene (PS) and polyvinyl chloride (PVC) in the melt state. PE, PS and PVC are described via a united atom, coarse grained and all atom representation, respectively. The computed structural and volumetric properties of these systems are compared to experimental data and previous computational works, and found to be in excellent agreement. Finally, the shared memory parallel capabilities of Chameleon are presented and quantified in terms of speedup. This article is categorized under: Software > Simulation Methods Structure and Mechanism > Computational Materials Science Theoretical and Physical Chemistry > Statistical Mechanics
The distribution of the dihedral C‐C‐C‐C angles for the 40‐chain PE melt system as it is calculated by the MC single chain CUC simulation (green line), the MC semi‐grand canonical (N n P T μ*) simulation (red line) and the MD (NPT) simulation (blue line). All simulations have been performed under the same conditions of pressure (1 atm) and temperature (450 K)
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Chameleon's GUI in MAPS (version 4.2). A representative system of PE inside MAPS is shown along with the Chameleon's GUI page where the user can select and set up the parameters for the connectivity altering MC moves. Through the GUI the user can easily create the input files for Chameleon and load its output for analysis
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Schematic representation of the identity swap move for the case of a carboxylic acid chain. For clarity a coarse grained scheme is used where the carboxyl unit is represented as a single bead (red)
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Schematic illustration of the self‐end bridging move
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Schematic illustration of the double bridging move
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Schematic illustration of the end‐bridging move
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Schematic representation of the reptation move
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Schematic representation of the ConRot move
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Schematic description of the configurational bias move
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Schematic illustration of the bond rotation move
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Schematic representation of the flip move
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Comparison of run times of Chameleon and Towhee. The CPU time for 100,000 MC iterations is shown. The evolution of density is arbitrarily used as characteristic quantity to be shown in the graph
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(a) The evolution of C78PE melt system's instantaneous density in the course of the MC simulation in the semi‐grand canonical (N n P T μ*) statistical ensemble for different pressure conditions and (b) the dependence of the mean density on pressure (as calculated by statistical averaging of the trajectories of (a)) at constant temperature T = 450 K as predicted by the MC simulation study using the Chameleon engine and as calculated by earlier end‐bridging MC simulations
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Speedup achieved for the different systems sizes vs number of cores used
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(a) Root mean square of radius of gyration 〈Rg21/2 and (b) Cn where n is the segment length. T = 500 K, P = 1 atm
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(a) Root mean square of radius of gyration 〈Rg21/2 and (b) root mean square of end‐to‐end distance 〈R21/2 at T = 300 K, P = 1 atm for the PS systems
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The evolution of (a) the root mean‐square radius of gyration 〈Rg21/2 and (b) the chain root mean‐square end‐to‐end distance 〈R21/2 for the C78 PE melt system in the course of the MC simulation in the semi‐grand canonical (N n P T μ*) statistical ensemble for different pressure conditions and temperature of 450 K
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Comparison of the root mean radius of gyration (〈Rg21/2) for the 40‐chain PE melt system as produced in the course of the MC simulation in the semi‐grand canonical (NcnPTμ*) statistical ensemble (red line) and the MD (NPT) simulation (black line). Both simulations have been performed under the same conditions of pressure (1 atm) and temperature (450 K)
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Theoretical and Physical Chemistry > Statistical Mechanics
Software > Simulation Methods
Structure and Mechanism > Computational Materials Science

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