B.Sc. Chemistry and Physics, Hebrew University of Jerusalem Ph.D. Theoretical Chemistry, Hebrew University of Jerusalem Postgraduate training: University of Pennsylvania, Philadelphia, PA; University of California, San Diego, CA

Theoretical chemistry, molecular dynamics of chemical reactions in liquids and at interfaces

Theoretical Chemistry, Molecular Dynamics of Chemical Reactions in Liquids, Theory of Energy Transfer and Relaxation in the Condensed Phase, Computational Methods Development The research activity in our group is focused on the theoretical study of the microscopic dynamics of chemical reactions in the condensed phase. This includes chemical reactions in bulk solution and at surfaces. The major goal is to understand the dynamic structural and energetic changes in the medium that help drive the chemical reaction, as well as the way in which the medium changes the intrinsic chemical forces from their bare gas-phase values. To do this we use a variety of computer simulation methods and powerful multiprocessing workstations. Molecular dynamics simulation is used to reveal time-dependent motion and energy flow in the solvent and the reagents for chemical reactions in solution, and Monte Carlo simulation is used to understand equilibrium properties of the system. An important aspect of the approach is a close tie with experimental results, in particular, time-resolved spectroscopy and kinetic measurements. During the last few years, the research efforts have been focused on the study of chemical dynamics at fluid interfaces, including liquid/vapor, liquid/liquid and liquid/solid interfaces. This research has been motivated by the fundamental and practical importance of these systems, by a wealth of experimental data generated using new techniques and by the fact that very little has been done in this area to facilitate a theoretical understanding at the molecular level. An important part of our research effort is directed toward the development of new simulation techniques. In particular, there is a need for improved methods for studying electronic transitions in solution and in surface reactions, and more efficient techniques for the simulation of complex macromolecular systems. Other areas include the development of simple analytical models that are able to capture the essence and important physical properties of the system, in addition to providing a simple language to describe the complex data (and graphic images) that the computer can provide.

I. Benjamin, ""Reactivity and dynamics at liquid interfaces"", in Reviews in Computational Chemistry, A. L. Parrill and K. B. Lipkowitz Eds., 28, (2015). link

I. Benjamin, ""Correlating Structure and Thermodynamics of Hydrophobic-Hydrophilic Ion Pairs in Water"", Chem. Phys. Lett. , 625, 139-142 (2015). link

I. Benjamin, ""Reaction Dynamics at Liquid Interfaces"", Annu Rev. Phys. Chem. , 66, 165-188 (2015). link

J. K. Cooper and I. Benjamin, ""Photoinduced Excited State Electron Transfer at Liquid/Liquid Interfaces"", J. Phys. Chem. B. , 118, 7703-7714 (2014). link

I. Benjamin, ""Recombination, Dissociation and Transport of Ion Pairs Across the Liquid/Liquid Interface. Implications for Phase Transfer Catalysis"", J. Phys. Chem. B, 117, 4325-4331(2013). link

N. Laanait, M. Mihaylov, B. Hou, Hao Yu, P. Vanysek, M. Meron, B. Lin, I. Benjamin and M. L. Schlossman, ""Tuning ion correlations at an electrified soft interface"", PNAS , 109, 20326-20331 (2012). link

K. V. Nelson and I. Benjamin, ""Electronic Absorption Line Shapes at the Water Liquid/Vapor Interface"", J. Phys. Chem. B. , 116, 4286-4291 (2012). link

I. Benjamin, ""Inhomogeneous broadening of electronic spectra at liquid interfaces"", Chem. Phys. Lett. , 515, 56-61 (2011). link

C. A. Rivera, N. Winter, R. V. Harper, I. Benjamin and S. E. Bradforth, ""The dynamical role of solvent on the ICN photodissociation reaction: connecting experimental observables directly with molecular dynamics simulations"", Phys. Chem. Chem. Phys. , 13, 8269-8283 (2011). link

K. V. Nelson and I. Benjamin, ""A model SN2 reaction 'on water' does not show rate enhancement"", Chem. Phys. Lett. , 508, 59-62 (2011). link

K. V. Nelson and I. Benjamin, ""Effect of a Phase Transfer Catalyst on the Dynamics of an SN2 Reaction. A Molecular Dynamics Study"", J. Phys. Chem. C , 115, 2290-2296 (2011). link

I. Benjamin, ""Molecular dynamics study of hydrated alkali and halide ions in liquid nitrobenze"", J. Electroanal. Chem. , 650, 41-46 (2010). link

I. Benjamin, ""Structure and Dynamics of Hydrated Ion Pairs in a Hydrophobic Environment"", J. Phys. Chem. B , 114, 13358-13364 (2010). link

N. Laanait, J. Yoon, B. Hou, P. Vanysek, M. Meron, B. Lin, G. Luo, I. Benjamin and M. L. Schlossman, ""Monovalent Ion Condensation at the Electrified Liquid/Liquid Interface"", J. Chem. Phys. , 132, 171101 (2010). link

K. V. Nelson and I. Benjamin, ""A Molecular Dynamics/EVB Study of an SN2 Reaction in Water Clusters"", Chem. Phys. Lett. , 492, 220-225(2010). link

K. V. Nelson and I. Benjamin, ""A Molecular Dynamics-Empirical Valence Bond Study of an SN2 Reaction at the Water/Chloroform Interface"", J. Phys. Chem. C , 114, 1154-1163 (2010). link

D. Rose and I. Benjamin, ""Free Energy of Transfer of Hydrated Ion Clusters from Water to an Immiscible Organic Solvent"", J. Phys. Chem. B , 113, 9296-9303 (2009). link

M. L. Johnson and I. Benjamin, ""Photodissociation of ICN at the Water/Chloroform Interface"", J. Phys. Chem. A , 113, 7403-7411 (2009). link

K. V. Nelson and I. Benjamin, ""Microhydration Effects on a Model SN2 Reaction in a Nonpolar Solvent"", J. Chem. Phys. , 130, 194502 (2009). link

M. L. Johnson, C. Rodriguez and I. Benjamin, ""Rotational Dynamics of Strongly Adsorbed Solute at the Water Surface"", J. Phys. Chem. A, 113, 2086-2091 (2009). link

I. Benjamin, ""Solute Dynamics at Aqueous Interfaces"", Chem. Phys. Letters, 469, 229-241 (2009). link