Film swelling and contaminant adsorption at polymer coated surfaces: Insights from density functional theory.

Designing coatings and films that can protect surfaces is important in a wide variety of applications from corrosion prevention to anti-fouling. These systems are challenging from a modeling perspective because they are invariably multicomponent, which quickly leads to an expansive design space. At a minimum, the system has a substrate, a film (often composed of a polymeric material), a ubiquitous carrier solvent, which may be either a vapor or liquid phase, and one or more contaminants.

Determination of Trace Water Content in Petroleum and Petroleum Products.

Measurement of water in petroleum and petroleum-based products is of industrial and economic importance; however, the varied and complex matrixes make the analyses difficult. These samples tend to have low amounts of water and contain many compounds which react with iodine, causing Karl Fischer titration (KFT) to give inaccurate, typically higher, results. A simple, rapid, automated headspace gas chromatography (HSGC) method which requires modified instrumentation and ionic liquid stationary phases was developed.

Water Determination in Solid Pharmaceutical Products Utilizing Ionic Liquids and Headspace Gas Chromatography.

A rapid, accurate, and precise headspace gas chromatographic (HSGC) analytical method was developed for the detection and quantification of water in drug products. The analysis is able to be performed in 10 min and automated. The HSGC method used an ionic liquid (IL) based open tubular capillary gas chromatographic column to increase the ruggedness of this method and provide improved peak shapes for water.

The utilisation of two detectors for the determination of water in honey using headspace gas chromatography.

A headspace gas chromatography (HSGC) method was developed for the determination of water content in honey. This method was shown to work with five different honey varieties which had a range of water from 14-16%. It also utilised two different detectors, the thermal conductivity detector (TCD) and the barrier discharge ionisation detector (BID).

Water determination in active pharmaceutical ingredients using ionic liquid headspace gas chromatography and two different detection protocols.

A rapid, accurate, precise and versatile analytical method was developed for the detection and quantification of water in solid active pharmaceutical ingredients (APIs). The headspace gas chromatography (HSGC) method utilized an ionic liquid (IL) based open tubular capillary GC column to increase sensitivity and ruggedness of this method. ILs are also utilized as the headspace solvent because of their low vapor pressure, unique physiochemical properties and high thermal stability.

Toward Quantitative Coarse-Grained Models of Lipids with Fluids Density Functional Theory.

We describe methods to determine optimal coarse-grained models of lipid bilayers for use in fluids density functional theory (fluids-DFT) calculations. Both coarse-grained lipid architecture and optimal parametrizations of the models based on experimental measures are discussed in the context of dipalmitoylphosphatidylcholine (DPPC) lipid bilayers in water. The calculations are based on a combination of the modified-iSAFT theory for bonded systems and an accurate fundamental measures theory (FMT) for hard sphere reference fluids.

Method development for the determination of wood preservatives in commercially treated wood using gas chromatography-mass spectrometry.

Fungicides and insecticides are commonly used preservatives to protect wood products against microbiological degradations. Currently, there is a lack of analytical methods addressing the quantitative determination of a wide range of wood preserving species in wood matrices. In this study, a reliable method was developed for the determination of a mixture of wood preserving agents with differing chemical structures (i.

Surface-induced first-order transition in athermal polymer-nanoparticle blends.

We investigate the phase behavior of athermal polymer-nanoparticle blends near a substrate. We apply a recent fluids density functional theory of Tripathi and Chapman to a simple model of the blend as a mixture of hard spheres and freely jointed hard chains, near a hard wall. We find that there is a first-order phase transition in which the nanoparticles expel the polymer from the surface to form a monolayer.

Computational investigations of pore forming peptide assemblies in lipid bilayers.

This Letter presents the first application of a three-dimensional numerical molecular theory based modeling approach to study the structure and energetics of assemblies of peptides embedded in lipid bilayers. Coarse-grained models were used for both the peptides and lipids. Both barrel-stave and toroidal pore morphologies for the lipids near the peptide assemblies are found, but at different assembly sizes.

Alcohols reduce lateral membrane pressures: predictions from molecular theory.

We explore the effects of alcohols on fluid lipid bilayers using a molecular theory with a coarse-grained model. We show that the trends predicted from the theory in the changes in area per lipid, alcohol concentration in the bilayer, and area compressibility modulus, as a function of alcohol chain length and of the alcohol concentration in the solvent far from the bilayer, follow those found experimentally. We then use the theory to study the effect of added alcohol on the lateral pressure profile across the membrane, and find that added alcohol reduces the surface tensions at both the headgroup/solvent and headgroup/tailgroup interfaces, as well as the lateral pressures in the headgroup and tailgroup regions.

Comparison of density functional theory and simulation of fluid bilayers.

We compare results of classical density functional theory (DFT) to molecular dynamics (MD) simulations of coarse-grained models of lipids in solvent. We find that the DFT captures the liquid structure of coarse-grained lipids both near surfaces and in bilayers adequately. In contrast we find that the MD simulations do not predict ordering in bilayers as is observed in low temperature DFT calculations.

Density functional theory approach for coarse-grained lipid bilayers.

Lipid bilayers are important inhomogeneous fluid systems that mediate the environment of cells and the interaction of cells with their environment. A variety of approaches have been taken to model the lipid molecules in bilayers, from all atom molecular dynamics to rigid body liquid crystals. In this paper we discuss the application of a density functional theory approach that treats the lipid molecules at the coarse-grained level of a freely jointed chain.

Carbon sequestration in Synechococcus Sp.: from molecular machines to hierarchical modeling.

The U.S. Department of Energy recently announced the first five grants for the Genomes to Life (GTL) Program.