Cellulosic materials are widely used in the textiles and drug delivery industries. Development of materials with enhanced surface interactions is a costly and time consuming process because of the length of the synthesis, characterization and testing loop. Thus in silico modeling of cellulosic interfaces offers a challenge and an opportunity. We will present multi-scale modeling of the interactions of small molecules, self-assembled fluids and particles with crystalline and amorphous cellulose surfaces.  Adhesion and surface tension will be considered through the calculation of surface interaction energies with and contact angles on cellulose surfaces.  Conditions that impact the relative stability of adsorption will be considered including shear, temperature and surface functionalization.  Mesoscale modeling techniques include dynamic density field theory, dissipative particle dynamics and coarse-grained molecular dynamics. We will illustrate several approaches that derive from atomistic molecular mechanics to parameterizing the interactions in these models.

Applications of atomistic and multi-scale simulation methods for the prediction of chemical interactions on cellulose surfaces

243rd National Meeting (2012)

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