An algorithm for the shallow water equations with body fitted meshes

An efficient algorithm based on flux difference splitting is presented for the solution of the two-dimensional shallow water equations in a generalised coordinate system. The scheme is based on solving linearised Riemann problems approximately and in more than one dimension incorporates operator splitting. The scheme has good jump capturing properties and the advantage of using body-fitted meshes. Numerical results are shown for flow past a circular obstruction.

Combined CloudSat-CALIPSO-MODIS retrievals of the properties of ice clouds

In this paper, data from spaceborne radar, lidar and infrared radiometers on the “A-Train” of satellites are combined in a variational algorithm to retrieve ice cloud properties. The method allows a seamless retrieval between regions where both radar and lidar are sensitive to the regions where one detects the cloud. We first implement a cloud phase identification method, including identification of supercooled water layers using the lidar signal and temperature to discriminate ice from liquid. We also include rigorous calculation of errors assigned in the variational scheme. We estimate the impact of the microphysical assumptions on the algorithm when radiances are not assimilated by evaluating the impact of the change in the area-diameter and the density-diameter relationships in the retrieval of cloud properties. We show that changes to these assumptions affect the radar-only and lidar-only retrieval more than the radar-lidar retrieval, although the lidar-only extinction retrieval is only weakly affected. We also show that making use of the molecular lidar signal beyond the cloud as a constraint on optical depth, when ice clouds are sufficiently thin to allow the lidar signal to penetrate them entirely, improves the retrieved extinction. When infrared radiances are available, they provide an extra constraint and allow the extinction-to-backscatter ratio to vary linearly with height instead of being constant, which improves the vertical distribution of retrieved cloud properties.

Molecular dynamics simulations of proteins: can the explicit water model be varied?

In molecular mechanics simulations of biological systems, the solvation water is typically represented by a default water model which is an integral part of the force field. Indeed, protein nonbonding parameters are chosen in order to obtain a balance between water-water and protein-water interactions and hence a reliable description of protein solvation. However, less attention has been paid to the question of whether the water model provides a reliable description of the water properties under the chosen simulation conditions, for which more accurate water models often exist. Here we consider the case of the CHARMM protein force field, which was parametrized for use with a modified TIP3P model. Using quantum mechanical and molecular mechanical calculations, we investigate whether the CHARMM force field can be used with other water models: TIP4P and TIP5P. Solvation properties of N-methylacetamide (NMA), other small solute molecules, and a small protein are examined. The results indicate differences in binding energies and minimum energy geometries, especially for TIP5P, but the overall description of solvation is found to be similar for all models tested. The results provide an indication that molecular mechanics simulations with the CHARMM force field can be performed with water models other than TIP3P, thus enabling an improved description of the solvent water properties.

Theoretical studies of the interface between water and Langmuir films of aliphatic alcohols

The interface between water and Langmuir films of long chain aliphatic molecules is investigated using accurate intermolecular potentials. The stabilities of various ice structures which could form at the interface are examined. Antiferroelectric ice is found to be the most stable, but this stability depends crucially on the first layer of water. Ferroelectric structures are found to collapse upon relaxation. Our model was not able to differentiate between the different nucleation properties of C31H63OH and C30H61OH. A better description of the alcohol–water interaction is probably required to account for this difference.