Thermally induced phase transition in helical comblike poly(beta-peptide)s: an atomistic simulation
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Updated: Sep 26, 2026

High-Contrast and Fast Photorheological Switching of a Twist-Bend Nematic Liquid Crystal
Published on: October 31, 2019
David Zanuy1, Carlos Alemán, Manuel Laso
1Departament d'Enginyeria Química, E.T.S. d'Enginyers Industrials de Barcelona, Universitat Politècnica de Catalunya, Diagonal 647, Barcelona E-08028, Spain.
Abstract:
Atomistic Monte Carlo (MC) simulations have been used to study a thermally induced phase transition in poly(alpha-octadecyl-beta,L-aspartate). Simulations were performed by using the parallelized version of Configurational Bias MC algorithm adapted to study comblike polymers. A total of 1.15. 10(6) steps were carried out for a molecular system constituted by 6240 atoms/pseudoatoms. Results were consistent with available experimental observations. The limitations of atomistic simulations to study large length-scale phenomena are discussed.
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