Journal ArticleDOI
Diffusion of aromatic molecules in zeolite nay. 1. constrained reaction coordinate dynamics
TLDR
In this article, the potential of mean force along the coordinate perpendicular to the window connecting two supercages of the zeolite was determined by means of constrained reaction coordinate dynamics, and the changes in the orientation of the aromatic ring during the cage-to-cage jump were explicitly examined.Abstract:
The diffusion of benzene and p-xylene in zeolite NaY at infinite dilution is studied by means of constrained reaction coordinate dynamics. Molecular dynamics (MD) simulations are used to determine the potential of mean force along the coordinate perpendicular to the window connecting two supercages of the zeolite. A comparison of the results of simulations with a fixed and with a flexible lattice shows that the consideration of lattice flexibility does not significantly influence the potential of mean force for cage-to-cage jumps. The changes in the orientation of the aromatic ring during the cage-to-cage jump are explicitly examined. The transition states for cage-to-cage migration are defined by a plane perpendicular to the reference coordinate. The components of the force along the reaction coordinate are studied as functions of the position, and the orientation is studied for the transition states. Differences between the results for benzene and p-xylene are discussed.read more
Citations
More filters
Journal ArticleDOI
Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity
Berend Smit,Theo L. M. Maesen +1 more
TL;DR: This paper presents a meta-analyses of the EMMARM, a probabilistic approach to estimating the intensity of the response of the immune system to EMTs.
Journal ArticleDOI
A Computational Study of Molecular Diffusion and Dynamic Flow through Carbon Nanotubes
Zugang Mao,Susan B. Sinnott +1 more
TL;DR: In this paper, the interatomic forces in the simulations are calculated using a classical, reactive, empirical bond-order hydrocarbon potential coupled to the Lennard−Jones potentials, and the simulations show that the intermolecular and molecule−nanotube interactions strongly affect both dynamic molecular flow and molecular diffusion.
Journal ArticleDOI
Recent developments in the molecular modeling of diffusion in nanoporous materials
David Dubbeldam,Randall Q. Snurr +1 more
TL;DR: A review of recent advances in this field, including prediction of various transport coefficients (Fickian, Onsager, Maxwell-Stefan) for single-component and multicomponent systems from equilibrium and non-equilibrium molecular dynamics simulations, elucidation of anomalous diffusion effects induced by the confining pore structure, and prediction of slow diffusion processes beyond the reach of MD simulations can be found in this paper.
Journal ArticleDOI
Temperature and Loading-Dependent Diffusion of Light Hydrocarbons in ZIF-8 as Predicted Through Fully Flexible Molecular Simulations.
TL;DR: Computationally measured the hopping rates of 15 different molecules in ZIF-8 via dynamically corrected transition state theory (dcTST) and showed remarkable agreement within an order of magnitude for all the molecules.
Journal ArticleDOI
Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory
TL;DR: A dynamically corrected transition state theory method is presented that is capable of computing quantitatively the self-diffusivity of adsorbed molecules in confined systems at nonzero loading, free of additional assumptions and yields a diffusivity identical to that obtained by conventional molecular-dynamics simulations.
References
More filters
Journal ArticleDOI
Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes
TL;DR: In this paper, a numerical algorithm integrating the 3N Cartesian equations of motion of a system of N points subject to holonomic constraints is formulated, and the relations of constraint remain perfectly fulfilled at each step of the trajectory despite the approximate character of numerical integration.
Journal ArticleDOI
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
TL;DR: In this paper, a new parametric quantum mechanical molecular model, AM1 (Austin Model l), based on the NDDO approximation, is described, in which the major weaknesses of MNDO, in particular failure to reproduce hydrogen bonds, have been overcome without any increase in computing time.
Journal ArticleDOI
Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules
TL;DR: In this article, the equilibrium properties of a system of 864 particles interacting through a Lennard-Jones potential have been integrated for various values of the temperature and density, relative, generally, to a fluid state.
Journal ArticleDOI
Constrained reaction coordinate dynamics for the simulation of rare events
TL;DR: In this article, a computationally efficient molecular dynamics method for estimating the rates of rare events that occur by activated processes is described, where the system is constrained at bottleneck regions on a general many-body reaction coordinate in order to generate a biased configurational distribution.
Journal ArticleDOI
Localization of benzene in sodium-Y-zeolite by powder neutron diffraction
TL;DR: The structure of sodium-Y zeolite, containing chemisorbed deuterated benzene has been studied for two different benzene coverages at 4 K and room temperature by powder neutron diffraction as discussed by the authors.