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”
Herein, I will discuss the fundamentals of the theory of solvation and demonstrate both quantitative and qualitati ve difference based on the choice of the interaction potential. Using the tools of molecular simulation, we utilize both ab initio interac tion potentials based in quantum mechanics and accepted classical potential s connecting to reduced models for solvation, such as Born theory, providin g insight into the validity of piece-wise linear models for ion solvation.& nbsp; We discuss the challenges of connecting experiments that elucidate th e first solvation shell via extended x-ray absorptions fine structure (EXAF S) to molecular simulation of monovalent cations. Here, we will propo se new metrics and methods to correct quantum density functional theory usi ng better estimates of the ion-water binding energy to be obtained by highe r level electronic structure methods to obtain accurate single ion free ene rgies. Additional complexities are encountered at the level of ion-pairing where differences between classical and quantum descriptions of molecular interaction suggest dramatically different solution thermodynami cs. We explore the connection between the free energy of ion-pairing and collective phenomena such as clustering in addition to long-range corre lations in electrolyte solutions. This work is supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES), Division of Material Sciences and Engineering. The solutio n model and theoretical XANES calculations were supported by the DOE, Offic e of Science, BES, Division of Chemical Sciences, Geosciences, and Bioscien ces. PNNL is a multiprogram national laboratory operated for the DOE by Bat telle under contract no. DE-AC05-76RL01830.
Meeting Link: &nb
sp;https://rutgers.webex.com/rutgers/
j.php?MTID=mfe975c45aeedfc4f09bb0bf17eea5eb7
Meetin
g number: 120 154 5223
Password:
Q9De3Px4RTM
Access co
de: 120 154 5223
“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
Link: https:
//rutgers.webex.com/rutgers/j.php?MTID=mfe975c45aeedfc4f09bb0bf17eea5eb7
Meeting number: 120 154 5223
<
b>Password: Q9De3Px4RTM
Join by phone: 1-650-429
-3300
Access code: 120 154 5223