Scott M. Auerbach

Learn More
We have studied the convergence properties of embedded and constrained cluster models of proton transfer in zeolites. We applied density functional theory to describe clusters and ONIOM to perform the embedding. We focused on converging the reaction energy and barrier of the O(1) to O(4) jump in H-Y zeolite as well as vibrational and structural aspects of(More)
We analyze the time course of 5-hydroxytryptamine (5-HT, serotonin) release from K+-depolarized hippocampal slices using a two-compartment kinetic model. The model is based on the assumptions that the rate of release is dependent on the amount of 5-HT in a releasable pool and that this pool may be resupplied during depolarization by newly synthesized 5-HT.(More)
Phencyclidine (PCP; 20 micrograms in 0.5 microliter) was tested by local brain injection for neurochemical effects in the nucleus accumbens and striatum of rats. Changes in dopamine turnover could not be detected in postmortem tissue assays. In contrast, extracellular levels of dopamine significantly increased as measured by microdialysis in freely moving(More)
Vasopressin may be a neurotransmitter and in vivo experiments suggest that it acts on monoamine metabolism. The rat hippocampal slice contains serotonergic nerve terminals but not cell bodies; we studied the effect of vasopressin on the synthesis and release of serotonin from these nerve terminals during depolarization. Incubation of slices in a buffer(More)
We review theory and simulation of rare event dynamics, diffusion and phase equilibrium in nanopores, focusing on benzene in Na-X and Na-Y zeolites because of persistent experimental discrepancies. We discuss transition state theory and its application to zeolite–guest systems, suggesting that calculations on flexible lattices and at finite guest loadings(More)
We explore recent efforts to model the dynamics of sorbed molecules in zeolites with either atomistic methods or lattice models. We discuss the assumptions underlying modern atomistic and lattice approaches, and detail the techniques and applications of modeling both rapid dynamics and activated diffusion. We summarize the major findings discovered over the(More)
We present an efficient Monte Carlo algorithm for simulating diffusion in tight-fitting host–guest systems, based on using zeolite normal modes. Computational efficiency is gained by sampling framework distortions using normal-mode coordinates, and by exploiting the fact that zeolite distortion energies are well approximated by harmonic estimates.(More)
We have modeled permeation through anisotropic zeolite membranes with nanoscopic defects that create shortcuts perpendicular to the transmembrane direction (x). We have found that the dimensionless ratio D y /(k d y) can be used to estimate whether the shortcuts contribute significantly to the overall flux. Here D y is the diffusion coefficient for motion(More)
Nanoporous acid catalysts such as zeolites form the backbone of catalytic technologies for refining petroleum. With the promise of a biomass economy, new catalyst systems will have to be discovered, making shape-selective base catalysts especially important because of the high oxygen content in biomass-derived feedstocks. Strongly basic zeolites are(More)