Let’s add 150K to DMDOHEMA_1 for Q4, but also let him start using the time now. Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 6/28/17, 11:21 AM, "qiaob" <[email protected]> wrote: Dear Ray, Yes. I need another 150,000 core hours for Q4. Thanks a lot! PS: I just submitted a very short simulation. The system complained that my allocation is negative now. regards, Baofu On 06/28/2017 11:09 AM, Bair, Raymond A. wrote: > Dear Baofu, > > There are only 3 days left in the current quarter, and a new DMDOHEMA_1 allocation will start July 1. That will add 50,000 core hours on July 1. Is what you need another 150,000 hours for Q4? > > Regards, > > Ray > > ----------------------------------------- > Ray Bair > > Argonne National Laboratory > > and the University of Chicago > > > > On 6/28/17, 11:00 AM, "allocations-admins on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote: > > Hello, > > A change in allocation has been requested: > > Requester: qiaobf (Baofu Qiao) > Project: DMDOHEMA_1 > Title: Metal Ion Transport through Nano-Structured Lipophilic Systems: Atomistic MD Simulations > Description: In the last one year, large-scale atomistic molecular dynamics (MD) simulations were performed using the LCRC cluster. In the simulations, we were aiming to couple computer simulations with synchrotron X-ray scattering technique to understand the aggregation behaviors of lanthanide metal-bearing systems. These systems root their significant role in the refinery of lanthanide metals using the solvent extraction technique. We have shown the large-scale MD simulations are able to reproduce the X-ray scattering data (e.g., SAXS). Consequently, the experimental structural feature could be inferred from the simulation structures. Moreover, the energetics which drive the metal transport from aqueous phase to organic phase have been explained. We have published two papers, and submitted one paper. We are currently preparing some manuscripts, which will be submitted soon. Detailed discussion have been provided in the progress report. > In the coming facial year, we are aiming to study two projects. In the first project, we are planning to study the interfacial behavior of alcohol at water-organic interface. The role of water-organic interface for the metal separations in the solvent extraction process is still unknown to us. In the present project, we are studying a simple model system of alcohol/water/organic biphasic solution. We are aiming to study the surface activity of alcohol molecules at water-organic interface. Alcohol molecular was sometimes used as co-extractant to enhance the transport kinetics of metal from aqueous phase to organic phase. In our preliminary simulations using the classical pairwise CGenFF force field, the aggregation of alcohol was observed to form a monolayer at the water-dodecane biphasic solution. More interestingly, a second layer of alcohol is also observed in some systems, even though it is relatively very weak. This suggests that the alcohols are preorganized into an asy > mmetric bilayer at the water-organic interface, which might explain the elevated extraction kinetics of metal transport across the interface. Such an asymmetric bilayer has never been reported to the best of our knowledge. In the coming facial year, we are aiming to run MD simulations using polarizable force field. These polarizable force field simulations will be used to double check the influences of the simulations force field. > In these project, polarizable molecular dynamics (MD) simulations will be performed using the Drude force field. Drude force field has been well developed for simple systems as in the present project. We will run the simulations using the NAMD simulation package. The NAMD package supports Drude force field, and scales well up to thousands of CPUs. > High impact publications are expected based on the novel finding, and its significance in both the fundamental research and technical application. > In the second project, we are aiming to continue our existing project to study the surface feature of metallate (platinum group metal). In collaboration with the SFG experiments led by Dr. Ahmet Uysal (Assistant Chemist at CSE), we are aiming to study the surface aggregation feature of different metallate (i.e, PtCl62- and PdCl42-), and understand their roles of in metallate separation. We have obtained some results. And Some more simulations are planned to complete the project. Some papers are expected when appropriate. > Current: undetermined amount > Justification: Note that this account (DMDOHEMA_1) was very recently granted 200,000 CPU hours. Therefore, I am not asking for the allocation for the first two quarters. > > Requested: 200000 > > A specific reason has been given: > Dear Sir/Madam, > > Could you please provide some amount of allocation time for my account? Thanks. > > My simulations have not been converged yet. For instance, in the simulation where I am aiming to study the aggregation of surfactant in the presence of trivalent metal ions. After 200ns simulation, the surfactants are forming one large aggregate and some small aggregates. I am extending the simulations to carefully check the convergence of the aggregations. Thanks a lot! > regards, > Baofu > > > > This needs to be approved and the final allocation amount decided upon. > > Thank You, > The LCRC Accounts System > _______________________________________________ > allocations-admins mailing list > [email protected] > https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins > >