Reviews in Computational Chemistry, Volume 32

3ADVANCES IN THE MOLECULAR SIMULATION OF MICROPHASE FORMERS

PATRICK CHARBONNEAU¹ and KAI ZHANG²

¹Department of Chemistry and Department of Physics, Duke University, Durham, NC, USA

²Division of Natural and Applied Sciences, Duke Kunshan University, Kunshan, Jiangsu, China

INTRODUCTION

Vapor leaves a boiling liquid, and oil floats above the aqueous fraction in a demixing vinaigrette. Such gas–liquid (or liquid–liquid) phase separations are ubiquitous. They occur in systems whatever their constituents may be—atoms, small molecules, proteins, polymer chains, colloids, etc.—as long as these components effectively interact through attractive forces sufficiently strong to compete with thermal noise. As attraction weakens compared to this noise, a critical temperature, , is eventually reached, at which point the two (bulk) phases become indistinguishable and thus form a single homogeneous fluid (Figure 1a).

FIGURE 1 Schematic temperature , density , frustration phase diagram for model microphase ...