CONFORMATION OF AMPHIPHILIC MOLECULES GRAFTED OR ADSORBED ON A SOLID SUBSTRATE: MONTE CARLO SIMULATION

Debashish Chowdhury, Americo T. Bernardes and Dietrich Stauffer
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Debashish Chowdhury: Institut für Theoretische Physik, Universität zu Köln, Zülpicher Strasse 77, D-50923 Köln, Germany
Americo T. Bernardes: Institut für Theoretische Physik, Universität zu Köln, Zülpicher Strasse 77, D-50923 Köln, Germany
Dietrich Stauffer: Institut für Theoretische Physik, Universität zu Köln, Zülpicher Strasse 77, D-50923 Köln, Germany

International Journal of Modern Physics C (IJMPC), 1996, vol. 07, issue 01, 73-88

Abstract: We develop a novel algorithm for Monte Carlo (MC) simulation of twomicroscopicmodels for monolayers of amphiphilic molecules; in the first model polar heads of the amphiphiles aregraftedon to a solid substrate whereas in the second the polar heads areadsorbedon a solid substrate. In both models the hydrophobic tails are in the air above the substrate. Carrying out extensive MC simulations of these models, we compute several quantities which characterise various aspects of the conformations of the amphiphiles. We compare our results with the corresponding results of earlier MC and molecular dynamics simulations as well as laboratory experiments.

Keywords: Monte Carlo Simulation; Polymers; Substrates (search for similar items in EconPapers)
Date: 1996
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DOI: 10.1142/S0129183196000089

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