2007/09/07 by Adam P. Willard, A. P. Willard, David Chandler +1 · 3 citations
Chemistry · Engineering · Physics and Astronomy · #Chemical physics #Chemistry #Computer science #Degrees of freedom (physics and chemistry) #Materials science #Nanoscopic scale #Nanotechnology #Organic chemistry #Path (computing) #Phase Equilibria and Thermodynamics #Physics #Process (computing) #Solvent #Spectroscopy and Quantum Chemical Studies #Surfactants and Colloidal Systems #Thermodynamics #cond-mat.stat-mech
paper · pdf · doi:10.1021/jp077186+
published as The Journal of Physical Chemistry B 112.19 (2008): 6187-6192 · 7 pages, 4 figures
arxiv created 2007/09/07 · openalex publication_date 2008/01/30 · arxiv updated 2014/09/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We use a coarse-grained solvent model to study the self-assembly of two nanoscale hydrophobic particles in water. We show how solvent degrees of freedom are involved in the process. By using tools of transition path sampling, we elucidate the reaction coordinates describing the assembly. In accord with earlier expectations, we find that fluctuations of the liquid-vapor-like interface surrounding the solutes are significant, in this case leading to the formation of a vapor tunnel between the two solute particles. This tunnel accelerates assembly. While considering this specific model system, the approach we use illustrates a methodology that is broadly applicable.