B.S. Polymer Science and Engineering, East China University of Science and Technology , 2015
Conformal sites modeling for energetically heterogeneous surface
Molecular simulation and theoretical treatments of thin films adsorbed onto solid surfaces or within narrow pores have usually treated the solid surface as atomically smooth and energetically homogeneous. However most surface exhibit some roughness. Such heterogeneity can occur due to geometric effects, variations in chemical composition, or chemical groups attached to the surface. Such surface roughness is known to be important for adsorption at low bulk pressure and phase transition in pore. In this project, we develop a conformal sites model allowing for various numbers of defects on the surface. We hope this model can help us to improve the understanding of adsorption, phase changes, and pressures in nano-phases confined within small pores.