Faraday discussions (Online) Lyubartsev Alexander 1962- , Stockholms universitet, Avdelningen för fysikalisk kemi; Mirzoev Alexander , Stockholms universitet, Avdelningen för fysikalisk kemi; Chen Li Jun ...
2010
Journal Article
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Systematic construction of coarse-grained molecular models from detailed atomistic simulations, and even from ab initio simulations ...is discussed. Atomistic simulations are first performed to extract structural information about the system, which is then used to determine effective potentials for a coarse-grained model of the same system. The statistical-mechanical equations expressing the canonical properties in terms of potential parameters can be inverted and solved numerically according to the iterative Newton scheme. In our previous applications, known as the Inverse Monte Carlo, radial distribution functions were inverted to reconstruct pair potential, while in a more general approach the targets can be other canonical averages. We have considered several examples of coarse-graining; for the united atom water model we suggest an easy way to overcome the known problem of high pressure. Further, we have developed coarse-grained models for L- and D-prolines, dissolved here in an organic solvent (dimethylsulfoxide), keeping their enantiomeric properties from the corresponding all-atom proline model. Finally, we have revisited the previously developed coarse-grained lipid model based on an updated all-atomic force field. We use this model in large-scale meso-scale simulations demonstrating spontaneous formation of different structures, such as vesicles, micelles, and multi-lamellar structures, depending on thermodynamical conditions.
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The hydration of charged Lennard-Jones spheres by simple point charge water is considered. Molecular dynamics and expanded ensemble simulations were used to compare the hydration structures ...surrounding solutes with extreme solvation entropy. The variations in the solvation entropy were analyzed in terms of changes in the spatial and topological structure of the hydration shells. The solvation entropy was found to be maximal for solutes that can replace water molecules in the hydrogen-bond network. Further, using a Kirkwood-type factorization, the solvation entropy was expanded as a sum over the partial n-body distribution functions. The two-body solute-water contribution to the solvation entropy was found to exceed the full solvation entropy for solutes with low charge, whereas the converse is true for the other solutes. This is consistent with the idea that water-water correlations are enhanced by solvation of, for example, noble gases, whereas they are disrupted by solvation of ions. Further, the orientational and radial parts of the two-body solute-water entropy were calculated as functions of the charge of the solute. The orientational part has a single maximum, whereas the radial part maintains the bimodal form of the full solvation entropy.
A New Global Ocean Climatology Shahzadi, Kanwal; Pinardi, Nadia; Barth, Alexander ...
Frontiers in environmental science,
08/2021, Letnik:
9
Journal Article, Web Resource
Recenzirano
Odprti dostop
A new global ocean temperature and salinity climatology is proposed for two time periods: a long time mean using multiple sensor data for the 1900–2017 period and a shorter time mean using only ...profiling float data for the 2003–2017 period. We use the historical database of World Ocean Database 2018. The estimation approach is novel as an additional quality control procedure is implemented, along with a new mapping algorithm based on Data Interpolating Variational Analysis. The new procedure, in addition to the traditional quality control approach, resulted in low sensitivity in terms of the first guess field choice. The roughness index and the root mean square of residuals are new indices applied to the selection of the free mapping parameters along with sensitivity experiments. Overall, the new estimates were consistent with previous climatologies, but several differences were found. The cause of these discrepancies is difficult to identify due to several differences in the procedures. To minimise these uncertainties, a multi-model ensemble mean is proposed as the least uncertain estimate of the global ocean temperature and salinity climatology.
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