BEGIN:VCALENDAR VERSION:2.0 PRODID:-//jEvents 2.0 for Joomla//EN CALSCALE:GREGORIAN METHOD:PUBLISH BEGIN:VEVENT UID:14e5ddfe08bf2f29dd2e1b5490b5e9fd CATEGORIES:Colloquium CREATED:20200723T154534 SUMMARY:Dr. Christopher Mundy, Pacific Northwest National Laboratory DESCRIPTION:“Ions in Aqueous Solution: From intrinsic to collective properties”\nHerein , I will discuss the fundamentals of the theory of solvation and demonstrat e both quantitative and qualitative difference based on the choice of the i nteraction potential. Using the tools of molecular simulation, we utilize both ab initio interaction potentials based in quantum mechanics and accep ted classical potentials connecting to reduced models for solvation, such a s Born theory, providing insight into the validity of piece-wise linear mod els for ion solvation. We discuss the challenges of connecting experiments that elucidate the first solvation shell via extended x-ray absorptions fi ne structure (EXAFS) to molecular simulation of monovalent cations. Here, we will propose new metrics and methods to correct quantum density function al theory using better estimates of the ion-water binding energy to be obta ined by higher level electronic structure methods to obtain accurate single ion free energies. Additional complexities are encountered at the level of ion-pairing where differences between classical and quantum descriptions of molecular interaction suggest dramatically different solution thermodyn amics. We explore the connection between the free energy of ion-pairing an d collective phenomena such as clustering in addition to long-range correla tions in electrolyte solutions. This work is supported by the U.S. Depart ment of Energy (DOE), Office of Science, Office of Basic Energy Sciences (B ES), Division of Material Sciences and Engineering. The solution model and theoretical XANES calculations were supported by the DOE, Office of Science , BES, Division of Chemical Sciences, Geosciences, and Biosciences. PNNL is a multiprogram national laboratory operated for the DOE by Battelle under contract no. DE-AC05-76RL01830.\n \nMeeting Link: (https://rutgers.webex. com/rutgers/j.php?MTID=mfe975c45aeedfc4f09bb0bf17eea5eb7)https://rutgers.webex.com/rutgers/j.php?MTID=mfe 975c45aeedfc4f09bb0bf17eea5eb7\nMeeting number: 120 154 5223\nPassword: Q9De3Px4RTM\nJoin by phone: 1-650-429-3300\nAccess code: 120 154 5223\n X-ALT-DESC;FMTTYPE=text/html:
“Ions in Aqueous Solution: From intrinsic to co llective properties”
Herein, I w ill discuss the fundamentals of the theory of solvation and demonstrate bot h quantitative and qualitative difference based on the choice of the intera ction potential. Using the tools of molecular simulation, we ut ilize both ab initio interaction potentials based in quantum mechanics and accepted classical potentials connecting to reduced models for solvation, s uch as Born theory, providing insight into the validity of piece-wise linea r models for ion solvation. We discuss the challenges of connecting e xperiments that elucidate the first solvation shell via extended x-ray abso rptions fine structure (EXAFS) to molecular simulation of monovalent cation s. Here, we will propose new metrics and methods to correct quantum d ensity functional theory using better estimates of the ion-water binding en ergy to be obtained by higher level electronic structure methods to obtain accurate single ion free energies. Additional complexities are encountered at the level of ion-pairing where differences between classical and quantum descriptions of molecular interaction suggest dramatically dif ferent solution thermodynamics. We explore the connection between the free energy of ion-pairing and collective phenomena such as clustering in addition to long-range correlations in electrolyte solutions. T his work is supported by the U.S. Department of Energy (DOE), Office of Sci ence, Office of Basic Energy Sciences (BES), Division of Material Sciences and Engineering. The solution model and theoretical XANES calculations were supported by the DOE, Office of Science, BES, Division of Chemical Science s, Geosciences, and Biosciences. PNNL is a multiprogram national laboratory operated for the DOE by Battelle under contract no. DE-AC05-76RL01830.
Meeting
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Access code: 120 154 5223