Wettability of soft PLGA surfaces predicted by experimentally augmented atomistic models

A challenging topic in surface engineering is predicting the wetting properties of soft interfaces with different liquids. However, a robust computational protocol suitable for predicting wettability with molecular precision is still lacking. In this article, we propose a workflow based on molecular dynamics simulations to predict the wettability of polymer surfaces and test it against the experimental contact angle of several polar and nonpolar liquids, namely water, formamide, toluene, and hexane. The specific case study addressed here focuses on a poly(lactic-co-glycolic acid) (PLGA) flat surface, but the proposed experimental-modeling protocol may have broader fields of application. The structural properties of PLGA slabs have been modeled on the surface roughness determined with microscopy measurements, while the computed surface tensions and contact angles were validated against standardized characterization tests, reaching a discrepancy of less than 3% in the case of water. Overall, this work represents the initial step toward an integrated multiscale framework for predicting the wettability of more complex soft interfaces, which will eventually take into account the effect of surface topology at higher scales and synergically be employed with experimental characterization techniques

Supramolecular Organization of Functional Organic Materials in the Bulk and at Organic/Organic Interfaces: A Modeling and Computer Simulation Approach

The molecular organization of functional organic materials is one of the research areas where the combination of theoretical modeling and experimental determinations is most fruitful. Here we present a brief summary of the simulation approaches used to investigate the inner structure of organic materials with semiconducting behavior, paying special attention to applications in organic photovoltaics and clarifying the often obscure jargon hindering the access of newcomers to the literature of the field. Special attention is paid to the choice of the computational "engine" (Monte Carlo or Molecular Dynamics) used to generate equilibrium configurations of the molecular system under investigation and, more importantly, to the choice of the chemical details in describing the molecular interactions. Recent literature dealing with the simulation of organic semiconductors is critically reviewed in order of increasing complexity of the system studied, from low molecular weight molecules to semiflexible polymers, including the challenging problem of determining the morphology of heterojunctions between two different materials