The conformation of a polymer chain in solution is coupled to the local structure of the surrounding solvent and can undergo large changes in response to variations in solvent density and temperature. The many-body effects of solvent on the structure of an n-mer polymer chain can be formally mapped to an exact n-body solvation potential. Here, we use a pair decomposition of this n-body potentia...

Simulation of small molecules, polymers, and proteins in dense solvents is an important class of problems both for processing of materials in liquids and for simulation of proteins in physiologically relevent solvent states. However, these simulations are expensive and sampling is inefficient due to the ubiquitous dense solvent. Even in the absence of the dense solvent, rigorous sampling of the...

Aerogels are three-dimensional ultra-light porous structures whose characteristics make them exciting candidates for research, development and commercialization leading to a broad scope of applications ranging from insulation and catalysis to regenerative medicine and pharmaceuticals. Biopolymers have recently entered the aerogel foray. In order to fully realize their potential, progressive str...

The conformation of a polymer chain in solution is intrinsically coupled to the thermodynamic and structural properties of the solvent. Here we study such solvent effects in a system consisting of a flexible interaction-site n-mer chain immersed in a monomeric solvent. Chain conformation is described with a set of intramolecular site-site probability functions. We derive an exact density expans...

The equilibrium properties of a tangent-hard-sphere polymer chain in a hard sphere monomer solvent are studied using a Born-Green-Yvon integral equation in conjunction with a two-site solvation potential. The solvation potential is constructed using low density results for a hard-sphere trimer in a hard sphere solvent. The BGY equation has been solved for polymers of lengths up to 100 for a ran...

Transforming lignocellulosic biomass into fuels and chemicals has been intensely studied in recent years. A large amount of work has been dedicated to finding suitable solvent systems, which can improve the transformation of biomass into value-added chemicals. These efforts have been undertaken based on numerous research results that have shown that organic solvents can improve both conversion ...

The solvation energy and entropy at infinite dilution consist of a solute-solvent term and a solvent reorganization term representing the contributions of changes in solvent structure upon solute insertion. In the standard, homogeneous treatment of solutions, changes in solvent structure are expressed through derivatives of the homogeneous pair correlation function, which are very difficult to ...