Molecular Dynamics Simulation of Micelle Formation

Amphiphilic molecules such as lipid molecules and surfactant molecules contain both a hy-drophilic “head " and a hydrophobic "tail". In aqueous or organic solvents ， these molecules often spontaneously self- 出 sembleinto various structures such 錨 sphericalmicelles ， bilayer membranes and bicontinuous cubic structure1). Self-assembly of amphiphilic molecules plays an important role in many biological and industrial processes. Although numerous computer simulation stud-ies have so far been carried out on amphiphilic solutions ， litle is known about the detailed molecular mechanisms of micelle formation in amphiphilic solution. With a view to investigating micelle formation in amphiphilic solution at the molecular level ， we perform the molecular dy-namics (MD) simulations 0ぱfc∞oa訂rs舵e-gra叫.lI附damphiph凶i日licmole舵cu叫le邸swith explicit solvent molecules e1叩.ばnしば旧瓜danalyze the micelle formation process. 2 Simulation Model and Method The computational model is based on those used in the work by Goetz et al.2) and by Noguchi et al.3). An amphiphilic molecule consists of one hydrophilic particle and two hydrophobic particles which are fixed on a line and spaced equally. A solvent molecule is modeled as a hydrophilic particle. The interaction between a hydrophilic particle and a hydrophobic particl