Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Kent E. Wardle Applicant's institution: ANL Applicant's division: CSE Project Name: SepMD Project title: Molecular Dynamics Simulation of Separations Processes Associated funding: DOE-NE Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program Other Systems: MCS Full-disclosure (SiCortex 5832) Science: Liquid-liquid extraction is used in a variety of chemical processes relevant to energy technology and most notably is the primary means for recycle of used nuclear fuel. Computational science-based simulation of such processes can lead to key advancements in fuel recycle technology through increased understanding of the scientific foundations of such physical phenomena. Predictive simulation of a complex process such as liquid-liquid extraction requires accurate representation of the fundamental physics and chemistry on a number of scales ranging from the molecular level to the continuum and engineering scale and covering an equally broad range of temporal scales. This project seeks to develop accurate intermolecular potentials incorporating molecular polarizability for use in molecular dynamics simulations of liquid-liquid interfacial phenomena. Electronic structure calculations for key molecular species of interest will be used to calculate pol arizabilities. It is anticipated that physically realistic molecular models as developed here will help to move toward greater predictive capability and ultimately enable the design of advanced extractants for efficient separations processes. Project description: Liquid-liquid extraction is used in a variety of chemical processes relevant to energy technology and most notably is the primary means for recycle of used nuclear fuel. Computational science-based simulation of such processes can lead to key advancements in fuel recycle technology through increased understanding of the scientific foundations of such physical phenomena. Predictive simulation of a complex process such as liquid-liquid extraction requires accurate representation of the fundamental physics and chemistry on a number of scales ranging from the molecular level to the continuum and engineering scale and covering an equally broad range of temporal scales. This project seeks to develop accurate intermolecular potentials incorporating molecular polarizability for use in molecular dynamics simulations of liquid-liquid interfacial phenomena. Polarizable potentials will be developed using a Drude oscillator implementation which has recently been incorporated in the NAMD code. While polarizable models have been developed for a number of the required species such as water and alkanes, models for extractant molecules are not available. This project has started by developing a polarizable model for a key extractant for nuclear-related separations process, namely, tributyl phosphate (TBP). At present, a preliminary model has been developed and testing is underway. The development of this and other models involves electronic structure calculations for calculation of molecular polarizabilities. Electronic structure calculations are done using Gaussian. While the efforts to date have focused on static runs, the requested allocation will enable us to perform more rigorous calculations and explore a wider configuration space. In general, these simulations will use only 8-16 processors but require multiple runs for man y tens of hours. Following Gaussian simulations, MD model development and testing will be performed in CHARMM and NAMD. CHARMM will be used primarily for system configuration setup and small-scale testing while NAMD will be used for full-scale simulations. The allocation requested here is primarily for the Gaussian work as we are currently running NAMD very successfully on the SiCortex machine Full-Disclosure. As this project is still in the startup/exploratory phase, the requested allocation is quite small but increased resources may be required in the future. This project has one PI and perhaps 1-2 additional researchers. Project URL: Requested allocation: 50000 Justification: The requester has used 0 hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System