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2 Computational Methods in Science and Technology

2 2020

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Short discussion of static properties of dense polymer melts in two dimensions : CMA Monte Carlo Simulation vs Molecular Dynamics

Polanowski P., Jeszka J. K.

Computational Methods in Science and Technology

2020

Vol. 26, No. 4

137-142

In this paper we present the results of an extensive Monte Carlo lattice simulation of two dimensional dense athermal polymer solutions using the Cooperative Motion Algorithm (CMA). Simulations were performed for a wide range of polymer chain length N which varies from 32 to 1024 and for high concentration of polymer. Our results were compared with those obtained by means of molecular dynamics [1].

Monte Carlo Study of Triblock Self-Assembly by Cooperative Motion Algorithm

Wołoszczuk S., Banaszak M.

Computational Methods in Science and Technology

2020

Vol. 26, No. 3

89--95

We perform a comprehensive Monte Carlo study of the ABA triblock self-assembly by the Cooperative Motion Algorithm. Our attention is focused on three series of triblocks which are grown from parent AB diblocks of varying asymmetry. Unlike the previous studies in which the total length of the chain varies upon growing the terminal A-block, here we keep the fixed chain length for a given series. Moreover, we determine the order-disorder transition temperature as the τ parameter (being the ratio of the grown A-block to the length of the parent diblock) increases. In this case we find that the order-disorder transition temperature monotonically decreases for two asymmetric series which is different from the non-monotonic depression of TODT reported previously. We also construct a phase diagram which shows a variety of nanostructures as τ is increased.