8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

P7.14Thu 811:10-14:00Molecular simulation of nanoparticles and proteins atliquid interfacesDavid Cheung 11 University of Warwick, Department of Chemistry, University of Warwick CV4 7AL,COVENTRY, United KingdomThe behaviour of nanoparticles and proteins at liquid interfaces is of increasing importance in anumber of areas of science and technology. It has long been recognised that solid particles adhereto liquid interfaces, which provides a convenient method for the preparation of nanoparticlestructures or to modify interfacial properties. As the reduced dimensions of these particles makesexperimental investigation challenging, molecular simulations provide a natural means for thestudy of these systems. This contribution will present recent work using molecular simulations tostudy the nanoparticles and proteins near liquid interfaces. Comparison between the interactiondetermined from simulation and from macroscopic theories show that the latter provide a poordescription of these interaction, underestimating both the interaction strength and range [1,2].These theories become more accurate as the nanoparticle becomes larger and the interfacialtension increases. Amphiphilic (Janus) particles adhere more strongly to the interface [3] andare also found to have significant rotational freedom; fixing the orientation of these particles isfound to increase the adhesion strength further. Results of coarse-grained molecular dynamicssimulations studying the adsorption of small proteins at oil-water interface will also be presented.[1] David L. Cheung and Stefan A. F. Bon, Phys. Rev. Lett. , 102, 066103 (2009)[2] David L. Cheung, submitted (2011)[3] David L. Cheung and Stefan A. F. Bon, Soft Matter, 5, 3969 (2009)14