Novel structural transitions of solvent-free oligomer-grafted nanoparticles are investigated by using molecular dynamics simulations of a coarse-grained bead-spring model. Variations in core size and grafting density lead to self-assembly of the nanoparticles into a variety of distinct structures. At the boundaries between different structures, the nanoparticle systems undergo thermoreversible ...

Solvent-less organic fluids are a new class of functional soft materials. Here the available fluid matrix makes it equally competitive with the solvent assisted systems. In this Perspective, the ways in which organic fluids challenge the established and accepted paradigms is highlighted. In general, fundamental properties such as photoisomerization, energy/electron transfer, photon upconversion...

Colloidal suspensions usually consist of colloidal particles of size 1 nm to 1 μm which are surrounded by a solvent, typically water. In these systems the kinetic energy of the colloids at room temperature is about the strength of their interaction energy. Hence, these systems or materials are considered as soft and deformable and known as “soft matter”. Molecular dynamics (MD) simulation of su...

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 classical STD NMR protocol to monitor solvent interactions in gels is strongly dependent on gelator and concentrations does not report the degree of structuration at particle/solvent interface. We hypothesised that, for suspensions large particles, could be characterised by when taking into account particle-to-solvent 1 H– H spin diffusion transfer using 1D equation. have carried out a syst...

Ionic liquids can form biphasic solvent systems with many organic solvents and water, and these solvent systems can be used in liquid-liquid separations and countercurrent chromatography. The wide range of ionic liquids that can by synthesised, with specifically tailored properties, represents a new philosophy for the separation of organic, inorganic and bio-based materials. A customised counte...

Adequate sampling of conformation space remains challenging in atomistic simulations, especially if the solvent is treated explicitly. Implicit-solvent simulations can speed up conformational sampling significantly. We compare the speed of conformational sampling between two commonly used methods of each class: the explicit-solvent particle mesh Ewald (PME) with TIP3P water model and a popular ...

The mechanics of the protein-lipid interactions of transmembrane proteins are difficult to capture with conventional atomic molecular dynamics, due to the slow lateral diffusion of lipids restricting sampling to states near the initial membrane configuration. The highly mobile membrane mimetic (HMMM) model accelerates lipid dynamics by modeling the acyl tails nearest to the membrane center as a...

In the light of increasing fears about climate change, greenhouse gas mitigation technologies have assumed growing importance. In the United States, energy related CO2 emissions accounted for 98% of the total emissions in 2007 with electricity generation accounting for 40% of the total. Carbon capture and sequestration (CCS) is one of the options that can enable the utilization of fossil fuels ...