Benzene simulation studies

The complexity of modeling the adsorption of benzene in silicalite has already been discussed in the section concerned with diffusion. A TST study by Snurr et al. (106) led to the identification of 27 unique sorption minima in the asymmetric unit. Given this result, it is unsurprising that there have been relatively few simulation studies of this system. However,... 

B. M. Ladanyi and B. C. Perng, Solvation dynamics in dipolar-quadrupolar mixtures A computer simulation study of dipole creation in mixtures of acetonitrile and benzene, J. Phys. Chem. A, 106 (2002) 6922-34. 

A. Maliniak, A. Laaksonen, J. Kowalewski, and P. Stilbs, Molecular Dynamics Simulation Study of a Weakly Interacting System,Quinuclidine-Benzene, J. Chem. Phys., 89 (1988), 6434. 

M. Luhmer, A. Moschos, and J. Reisse, Intermolecular Dipole-dipole Spin Relaxation of Xenon-129 Dissolved in Benzene. A Molecular Dynamics Simulation Study, J. Magn. Reson., A113 (1995), 164-168. 

A. Vemov and W. A. Steele, Computer Simulations of Benzene Adsorbed on Graphite. 1. 85 K, Langmuir 7 (1991) 3110-3117 . 2. 298 K, ibid 2817-2820. References to experimental and other simulation studies of this system are contained in these papers. Also, A. Vemov and W. A. Steele Computer Simulations of Benzene Adsorbed on Graphite. 85 - 298 K, in Proc. 4 Int. Conf. On Fundamentals of Adsorption, ed. M. Suzuki, Kodansha Publishers, Tokyo, 1993, 695-701 M. A. Matties and R. Hentschke, Molecular Dynamics Simulation of Benzene on Graphite 1. Phase Behavior of an Adsorbed Monolayer, Langmuir 12 (1996) 2495-2500 2. Phase Behavior of Adsorbed Multilayers, ibid, 2501-2504. 

Ramirez-Cuesta A, Valladares D, Velasco A, Zgrablich G, Tysoe WT, Ormerod RM, Lambert RM (1993) Desorption of benzene from Pd(lll) A simulation study. J Phys Condens Matter 5 A137... 

A simulation study of benzene molecules confined into S WCNT was reported [59]. It was found that the molecules of benzene mostly group in the middle distance from the axis of the tube to the wall. The molecules located in the vicinity of the wall demonstrate some deviation from planar shape. In the vicinity of the tube wall the benzene molecules have orientations, which are almost parallel to the tube axis. It was also reported that the confined space of CNTs and its interactions with peptides stabilizes the stracture of biomacromolecules [60]. 

T. J. Hou, L. L. Zhu and X. J. Xu. Adsorption and diffusion of benzene in ITQ-1 type zeolite Grand canonical Monte Carlo and molecular dynamics simulation study. J. Phys. Chem. B 104, 2000, 9356-9364. 

The decay of benzene from the S2 state under collision-free condition has also been studied. J. P. Reilly and co-worker studied the nanosecond UV laser induced multiphoton ionization/fragmentation processes. The rate equation model was used for the simulation and the lifetime of the second excited singlet state was estimated to be 20 ps.19 More recently the... 

As a result of the experimental studies, the simulations, and the calculations, the following safety precautions were taken. The only foreseeable process upset resulting in a temperature excursion in the nitrators is a deviation in the feed ratios. Control features and interlocks were installed to reduce this possibility. The sulfuric acid flow control station was designed in such a way that flow of this process heat sink is not halted upon complete failure of the flow controller. Low sulfuric acid flow results in automatic shutdown of the nitric acid and benzene feeds. 

Tardif et al. (1992, 1993 a, 1997) have developed a physiologically based toxicokinetic model for toluene in rats (and humans—see Section 4.1.1). They determined the conditions under which interaction between toluene and xylene(s) occurred during inhalation exposure, leading to increased blood concentrations of these solvents, and decreased levels of the hippurates in urine. Similar metabolic interactions have been observed for toluene and benzene in rats (Purcell et al., 1990) toluene inhibited benzene metabolism more effectively than the reverse. Tardif et al. (1997) also studied the exposure of rats (and humans) to mixtures of toluene, we/a-xylene and ethylbenzene, using their physiologically based pharmacokinetic model the mutual inhibition constants for their metabolism were used for simulation of the human situation. 

The adsorption and diffusion properties of benzene are of immense interest in zeolite research aromatics play important roles in a number of zeolite-catalyzed processes. Theoretical simulations of benzene diffusion first began to be published in the late 1980s. The first studies evaluated and minimized the potential energy of a molecule such as benzene within the channels, a method less computationally demanding than the MD simulations that followed. Most recent studies have used the TST formalism. 

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