Premium
Contraction Process of an Electroactive Actuator Based on a One Microsecond Atomistic Molecular Dynamics Simulation
Author(s) -
Zanuy David,
Alemán Carlos
Publication year - 2007
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200601130
Subject(s) - molecular dynamics , contraction (grammar) , chemical physics , microsecond , actuator , solvent , molecule , materials science , chemistry , crystallography , computational chemistry , computer science , organic chemistry , physics , medicine , astronomy , artificial intelligence
The contraction process of an electroactive actuator constituted by calix[4]arene units and quaterthiophene segments has been investigated at the microscopic level by using atomistic molecular dynamics simulations in dichloromethane solution using explicit solvent molecules. Results derived from a 1 μs trajectory of the oxidized and deprotonated actuator indicate that the contraction occurs through a non‐concerted mechanism in which each actuating units present in the system behave independently. The efficiency of the contraction process can be reduced by the presence of secondary conformational transitions in the calix[4]arene scaffolds. Accordingly, the drastic reduction of the molecular length expected during the contraction process can be limited by such transitions, which involve the rotational isomerism of a phenolate ring. However, such type of conformational transitions does not compromise the actuator power due to its intrinsic capacity to adopt compact molecular arrangements. On the other hand, the rate of the contraction process is influenced by the presence of solvent molecules, which have been found to reduce it by a factor of about 1000.