This paper describes the parametrization of a new coarse grained (CG) model for lipid and surfactant systems. Reduction of the number of degrees of freedom together with the use of short range potentials makes it computationally very efficient. Compared to atomistic models a gain of 3-4 orders of magnitude can be achieved. Micrometer length scales or millisecond time scales are therefore within...

The diffusion of water in mixtures of water and poly(vinyl alcohol) (0-97%) has been investigated using atomistic molecular dynamics simulation. The dependence of the calculated diffusion coefficients on the polymer concentration follows the Mackie-Meares equation to a good approximation. It is found that the pattern of water diffusion undergoes a pronounced change with concentration and temper...

Mass populations of toxin-producing cyanobacteria commonly develop in fresh-, brackish- and marine waters and effective strategies for monitoring and managing cyanobacterial health risks are required to safeguard animal and human health. A multi-interdisciplinary study, including two UK freshwaters with a history of toxic cyanobacterial blooms, was undertaken to explore different approaches for...

The ordering of water molecules near model linear atomistic protrusions is studied using classical molecular dynamics simulations. The protrusions are made up of Lennard-Jones particles of hydrophobic and hydrophilic blocks. Simulations are performed at a range of temperatures and pressures, keeping the position of the protrusions fixed. At different temperatures and pressures, the ordering and...

We present an adaptive resolution simulation of protein G in multiscale water. We couple atomistic water around the protein with mesoscopic water, where four water molecules are represented with one coarse-grained bead, farther away. We circumvent the difficulties that arise from coupling to the coarse-grained model via a 4-to-1 molecule coarse-grain mapping by using bundled water models, i.e.,...

The C-S-H gel is an elusive material. Its variable composition and disordered nature complicate a complete characterization of its atomic structure, the elaboration models key to understanding it. This work aims review those proposed models, dividing them into empirical computational models. After brief description related crystalline calcium silicate hydrates, based on interpretation experimen...