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• W2022025441 startingPage "18439" @default.
• W2022025441 abstract "We have performed equilibrium and nonequilibrium molecular dynamics simulations to study how microwave (MW)-heated zeolite systems relax to thermal equilibrium. We have simulated the relaxation of both ionic and dipolar phases in FAU-type zeolites, finding biexponential relaxation in all cases studied. Fast-decay times were uniformly below 1 ps, while slow-decay times were found to be as long as 14 ps. Fast-decay times increase with an increase in the initial temperature difference between MW-heated ions/dipoles and the equilibrium system. Slow-decay times were found to be relatively insensitive to the details of the MW-heated nonequilibrium state. Velocity, force, and orientational correlation functions, calculated at equilibrium to explore the natural dynamics of energy transfer, decay well before 1 ps and show little evidence of biexponential decay. In contrast, kinetic energy correlation functions show strong biexponential behavior with slow-decay times as long as 14 ps. We suggest a two-step mechanism involving initial, efficient energy transfer mediated by strongly anharmonic zeolite−guest forces, followed by a slower process mediated by weakly anharmonic couplings among normal modes of the zeolite framework. In addition to elucidating relaxation from MW-heated states, we expect that these studies will shed light on energy transfer in other contexts, such as adsorption and reaction in zeolites, which often involve significant heat release." @default.
• W2022025441 created "2016-06-24" @default.
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• W2022025441 date "2005-10-01" @default.
• W2022025441 modified "2023-09-23" @default.
• W2022025441 title "Simulating the Relaxation Dynamics of Microwave-Driven Zeolites" @default.
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• W2022025441 doi "https://doi.org/10.1021/jp0524680" @default.
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