Search

Hydration free energies of nonpolarizable monovalent atomic ions in transferable intermolecular potential four point fluctuating charge (TIP4P-FQ) are computed using several commonly employed ion-water force fields including two complete model sets recently developed for use with the simple water model with four sites and Drude polarizability and TIP4P water models. A simulation methodology is presented which incorporates a number of finite-system free energy corrections within the context of constant pressure molecular dynamics simulations employing the Ewald method and periodic boundary conditions. The agreement of the computed free energies and solvation structures with previously reported results for these models in finite droplet systems indicates good transferability of ion force fields from these water models to TIP4Q-FQ even when ion polarizability is neglected. To assess the performance of the ion models in TIP4P-FQ, we compare with consensus values for single-ion hydration free energies arising from recently improved cluster-pair estimates and a reevaluation of commonly cited, experimentally derived single-ion hydration free energies; we couple the observed consistency of these energies with a justification of the cluster-pair approximation in assigning single-ion hydration free energies to advocate the use of these consensus energies as a benchmark set in the parametrization of future ion force fields. [ABSTRACT FROM AUTHOR]

The Flux-Anomaly-Forced Model Intercomparison Project (FAFMIP) aims to investigate the spread in simulations of sea-level and ocean climate change in response to CO2 forcing by atmosphere-ocean general circulation models (AOGCMs). It is particularly motivated by the uncertainties in projections of ocean heat uptake, global-mean sealevel rise due to thermal expansion and the geographical patterns of sea-level change due to ocean density and circulation change. FAFMIP has three tier-1 experiments, in which prescribed surface flux perturbations of momentum, heat and freshwater respectively are applied to the ocean in separate AOGCM simulations. All other conditions are as in the pre-industrial control. The prescribed fields are typical of pattern and magnitude of changes in these fluxes projected by AOGCMs for doubled CO2 concentration. Five groups have tested the experimental design with existing AOGCMs. Their results show diversity in the pattern and magnitude of changes, with some common qualitative features. Heat and water flux perturbation cause the dipole in sea-level change in the North Atlantic, while momentum and heat flux perturbation cause the gradient across the Antarctic Circumpolar Current. The Atlantic meridional overturning circulation (AMOC) declines in response to the heat flux perturbation, and there is a strong positive feedback on this effect due to the consequent cooling of sea-surface temperature in the North Atlantic, which enhances the local heat input to the ocean. The momentum and water flux perturbations do not substantially affect the AMOC. Heat is taken up largely as a passive tracer in the Southern Ocean, which is the region of greatest heat input, while the weakening of the AMOC causes redistribution of heat towards lower latitudes. Future analysis of these and other phenomena with the wider range of CMIP6 FAFMIP AOGCMs will benefit from new diagnostics of temperature and salinity tendencies, which will enable investigation of the model spread in behaviour in terms of physical processes as formulated in the models. [ABSTRACT FROM AUTHOR]

Subduction, water mass transformation, and transport rates in the Indo-Pacific Ocean are diagnosed in a recent version of the Canadian Centre for Climate Modelling and Analysis coupled model. It is found that the subduction across the base of the winter mixed layer is dominated by the lateral transfer, particularly within the relatively dense water classes corresponding to the densest mode and intermediate waters. However, within lighter densities, including those characterizing the lighter varieties of mode waters, the vertical transfer has a strong positive input to the net subduction. The upper-ocean volume transports across 30°°N and 32°°S are largest within the density classes that correspond to mode waters. In the North Pacific, the buoyancy flux converts the near-surface waters mostly to denser water classes, whereas in the Southern Ocean the surface waters are transformed both to lighter and denser water classes, depending on the density. In response to a doubling of CO2, the subduction, transformation, and transport of mode waters in both hemispheres shift to lighter densities but do not change significantly, whereas the subduction of intermediate waters decreases. The area of large winter mixed layer depths decreases, particularly in the Southern Hemisphere. In the low latitudes, the thermocline water flux that enters the tropical Pacific via the western boundary flows generally increases. However, its anomaly has a complex structure, so that integrated estimates can be sensitive to the isopycnal ranges. The upper part of the Equatorial Undercurrent (EUC) strengthens in the warmer climate, whereas its lower part weakens. The anomaly in the EUC closely follows the anomaly in stratification along the equator. The Indonesian Throughflow transport decreases with part of it being redirected eastward. This part joins with the intensified equatorward thermocline flows at the western boundaries and contributes to the EUC anomaly. [ABSTRACT FROM AUTHOR]