BACKGROUND Reducing the amount of water-soluble fermentation inhibitors like furfural is critical for downstream bio-processing steps to biofuels. A theoretical approach for tailoring absorption polymers to reduce these pretreatment contaminants would be useful for optimal bioprocess design. RESULTS Experiments were performed to measure aqueous furfural partitioning into polymer resins of 5 b...

Hyperbranched polymers show an outstanding potential for applications ranging from chemistry over nanotechnology to pharmacy. In order to take advantage of this potential, the underlying phase behaviour must be known. From the thermodynamic point of view, the modelling of these phase diagrams is quite challenging, because the thermodynamic properties depend on the architecture of the hyperbranc...

Submitted for the MAR10 Meeting of The American Physical Society Phase equilibria in polymer-blend thin films NIGEL CLARKE, MIREILLE SOUCHE, Durham University — To describe equilibrium concentration profiles in thin films of polymer mixtures, we propose a Hamiltonian formulation of the Flory-Huggins-de Gennes theory describing a polymer blend thin film. We first focus on the case of 50:50 polym...

Based on hard-sphere limit of binary mixtures with different molecular size of components a theory has been developed for calculating activities of solvents in polymer/solvent mixtures. The theory considers various chain configurations for polymer molecules, varying from extended chain to the coiled chain. According to this theory the activity of solvent can be calculated from molecular weights...

We describe a general strategy, PERM (Pruned-Enriched Rosenbluth Method), for sampling configurations from a given Gibbs-Boltzmann distribution. The method is not based on the Metropolis concept of establishing a Markov process whose stationary state is the wanted distribution. Instead, it starts off building instances according to a biased distribution, but corrects for this by cloning “good” ...

We studied the effect of segmented solvent molecules on the free energy of transfer of small molecules from water into alkanes (hexane, heptane, octane, decane, dodecane, tetradecane, and hexadecane). For these alkanes we measured partition coefficients of benzene, 3-methylindole (3MI), 2,3,4,6-tetrachlorophenol (TeCP), and 2,4,6-tribromophenol (TriBP) at 3, 11, 20, 33 [corrected], and 47 degre...

The effect of cross-linking layer-by-layer (LbL) films consisting of bioreducible poly(2-dimethylaminoethyl methacrylate) (rPDMAEMA) and DNA is examined with regard to rigidity, biodegradability, cell adhesion, and transfection activity using 1,5-diiodopentane (DIP) cross-linker. DIP chemically reacts with the tertiary amines of rPDMAEMA, altering the chemical composition of these LbL films. Th...

In this article, we present and analyze a finite element numerical scheme for three-component macromolecular microsphere composite (MMC) hydrogel model, which takes the form of ternary Cahn–Hilliard-type equation with Flory–Huggins–deGennes energy potential. The approach is based on convex–concave decomposition functional in multi-phase space, logarithmic nonlinear surface diffusion terms are t...

The rational development of sustainable polymeric materials demands tunable properties using mixtures polymers with chemical variations. At the same time, sheer number potential variations and combinations makes experimentally or numerically studying every new mixture impractical. A direct predictive tool quantifying how material change when molecular features provides a less time- resource-con...

This chapter summarizes the thermodynamics of multicomponent polymer systems, with special emphasis on polymer blends and mixtures. After a brief introduction of the relevant thermodynamic principles – laws of thermodynamics, definitions, and interrelations of thermodynamic variables and potentials – selected theories of liquid and polymer mixtures are provided: Specifically, both lattice theor...