A biased Monte Carlo scheme for zeolite structure solution

@article{Falcioni1999ABM,
  title={A biased Monte Carlo scheme for zeolite structure solution},
  author={Marco Falcioni and Michael W. Deem},
  journal={Journal of Chemical Physics},
  year={1999},
  volume={110},
  pages={1754-1766}
}
We describe a new, biased Monte Carlo scheme to determine the crystal structures of zeolites from powder diffraction data. We test the method on all publicly known zeolite materials, with success in all cases. We show that the method of parallel tempering is a powerful supplement to the biased Monte Carlo. 
Toward a Database of Hypothetical Zeolite Structures
We present a computational method to identify zeolite-like frameworks by sampling a zeolite figure of merit. Monte Carlo methods, including simulated annealing, are used to perform the sampling. WeExpand
Monte Carlo simulations in zeolites
In this short review, the applications of Monte Carlo simulations to the study of the adsorption and diffusion of hydrocarbons in zeolites are discussed. We focus on those systems for which theExpand
Combined method for ab initio structure solution from powder diffraction data
A new direct-space method for ab initio solution of crystal structures from powder diffraction diagrams is presented. The approach consists of a combined global optimization (`Pareto optimization')Expand
Efficient Monte Carlo methods for cyclic peptides
We present a new, biased Monte Carlo scheme for simulating complex, cyclic peptides. Backbone atoms are equilibrated with a biased rebridging scheme, and side-chain atoms are equilibrated with aExpand
Structure solution of zeolites from powder diffraction data
Abstract This article reviews methods in structure determination of zeolites from powder diffraction data. First, examples of different model building techniques are discussed. Then the applicationsExpand
Chiolite, a case study for combining NMR crystallography, diffraction and structural simulation
Chiolite has been selected as a test case for developing a general approach to solve inorganic structures from powders by combining NMR, modeling, and X-ray diffraction. The different steps of theExpand
The art of zeolite structure analysis
Abstract A number of new techniques for determining zeolite framework structures have been developed in recent years. Micron-sized single crystals can now be examined using microdiffractionExpand
A database of new zeolite-like materials.
TLDR
A database of computationally predicted zeolite-like materials that have topological, geometrical, and diffraction characteristics that are similar to those of known zeolites is described. Expand
Strategies for high throughput, templated zeolite synthesis
TLDR
A model that relates materials function to the chemical composition of the zeolite and the structure directing agent is introduced and several Monte Carlo-like design protocols are evaluated. Expand
A simulated annealing approach for solving zeolite crystal structures from two-dimensional NMR correlation spectra.
An improved NMR crystallography strategy is presented for determining the structures of network materials such as zeolites from just a single two-dimensional (2D) NMR correlation spectrum that probesExpand
...
1
2
3
4
5
...

References

SHOWING 1-10 OF 116 REFERENCES
Framework crystal structure solution by simulated annealing : test application to known zeolite structures
Direct, real-space solution of zeolite framework crystal structures by simulated annealing has been explored as an alternative to conventional powder diffraction or model-building methods. TheExpand
Atlas of Zeolite Structure Types
This is an expanded and updated version of the 1978 compilation, which defines and supplies a condensed characterization of the currently established zeolite structure types. New types of microporousExpand
The synthesis and structure solution of UiO-7, a new molecular sieve
A new molecular sieve type material UiO-7 is prepared and the structure solved through a combination of simulated annealing, used to isolate the framework topology, and high-resolution synchrotronExpand
Exchange Monte Carlo Method and Application to Spin Glass Simulations
We propose an efficient Monte Carlo algorithm for simulating a “hardly-relaxing” system, in which many replicas with different temperatures are simultaneously simulated and a virtual process exchan...
The synthesis of the new zeolite, ERS-7, and the determination of its structure by simulated annealing and synchrotron X-ray powder diffraction
The new zeolite ERS-7 (EniRicerche-molecular-Sieve-7), which was synthesized within a narrow temperature and compositional range using N,N-dimethylpiperidinium as a structure directing agent, has aExpand
UiO-6: a novel 12-ring AlPO4, made in an inorganic–organic cation system
A new molecular sieve type material UiO-6 is prepared and its structure solved through a combination of simulated annealing, used to isolate the framework topology, and Rietveldt refinement, toExpand
UiO-7: A New Aluminophosphate Phase Solved by Simulated Annealing and High-Resolution Powder Diffraction
A new aluminophosphate material UiO-7 has been prepared and the structure solved. The solution of the structure is the first known example applying the recently developed simulated annealingExpand
Determination of 4-connected framework crystal structures by simulated annealing
THE initial derivation of atomic-scale models of the 4-connected framework crystal structures of zeolites and related materials is generally difficult. Interpretation of powder X-ray diffraction dataExpand
Advances in Powder Diffraction Methods for Zeolite Structure Analysis
A powder diffraction pattern of a zeolitic material contains a wealth of useful structural information. Given patience and a healthy scientific wariness, this information can be extracted. TheExpand
Organizing for better synthesis
To sieve out one molecular species from another, reach for a zeolite; or now that they are available, choose a microporous inorganic oxide tailor-made for the job by taking a miniature 'plasterExpand
...
1
2
3
4
5
...