4.7 Article

Probing single nanometer-scale pores with polymeric molecular rulers

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 13, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.3328875

Keywords

lattice gas; Monte Carlo methods; phase transformations; thermodynamics

Funding

  1. NIGMS NIH HHS [T32 GM007753] Funding Source: Medline

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We investigate the thermodynamic and dynamic properties of a three dimensional associating lattice gas (ALG) model through Monte Carlo simulations. The ALG model combines a soft core potential and orientational degrees of freedom. The competition of directional attractive forces and the soft core potential results in two coexisting liquid phases which are also connected through order-disorder critical transitions. The model presents structural order, density, and diffusion anomalies. Our study suggests that the dynamic fragile-to-strong transitions are associated to changes in structural order.

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