Molecular dynamics computer simulation of surface properties of crystalline potassium chloride

Heyes, D. M.; Barber, M.; Clarke, J. H. R.

doi:10.1039/f29777301485

Cited by 192 publications

(102 citation statements)

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“…The free energy, and, thus, the stability, is then strongly influenced by electrostatic energies. The surface energy γ s , defined as the excess energy associated with the surface, is given by [173,174]: For purely ionic compounds, it can be determined by calculating Madelung sums, which might become quite complex [175]. A simpler description of the energetics of ionic surfaces, revealing the same results, was introduced by Tasker [174,176].…”

Section: Energetics Of Metal-oxide Surfacesmentioning

confidence: 99%

Surface chemistry and catalysis on well-defined epitaxial iron-oxide layers

Weiß

Ranke

2002

Progress in Surface Science

579

610

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Metal-oxide based catalysts are used for many important synthesis reactions in the chemical industry. A better understanding of the catalyst operation can be achieved by studying elemantary reaction steps on well-defined model catalyst systems. For the dehydrogenation of ethylbenzene to styrene in the presence of steam both unpromoted and potassium promoted iron-oxide catalysts are active. Here we review the work done over unpromoted single-crystalline FeO(111), Fe 3 O 4 (111) and α-Fe 2 O 3 (0001) films grown epitaxially on Pt(111) substrates. Their geometric and electronic surface structures were characterized by STM, LEED, electron microscopy and electron spectroscopic techniques. In an integrative approach, the interaction of water, ethylbenzene and styrene with these films was investigated mainly by thermal desorption and photoelectron emission spectroscopy. The adsorptiondesorption energetics and kinetics depend on the oxide surface terminations and are correlated to the electronic structures and acid-base properties of the corresponding oxide phases, which reveal insight into the nature of the active sites and into the catalytic function of semiconducting oxides in general. Catalytic studies, using a batch reactor arrangement at high gas pressures and post reaction surface analysis, showed that only α-Fe 2 O 3 (0001) containing surface defects is catalytically active, whereas Fe 3 O 4 (111) is always inactive. This can be related to the elementary adsorption and desorption properties observed in ultrahigh vacuum, which indicates that the surface chemical properties of the iron-oxide films do not change significantly across the "pressure-gap". A model is proposed according to which the active site involves a regular acidic surface sites and a defect site next to it. The results on metal-oxide surface chemistry also have implications for other fields, such as environmental science, biophysics and chemical sensors.-2 -"2kyEi9FYSQjBVrZxIPQ.FHIAC_WRa02_review.doc", Datum: 19.02.03

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Section: Energetics Of Metal-oxide Surfacesmentioning

confidence: 99%

Surface chemistry and catalysis on well-defined epitaxial iron-oxide layers

Weiß

Ranke

2002

Progress in Surface Science

579

610

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“…In Ref. [10] a comparison was made with respect to speed and accuracy of the three most popular versions, the traditional 2d-Ewald method developed by Heyes, Barber, and Clarke (HBC) [11], the one due to Hautmann-Klein (HK) [12], and the approach attributed to Nijboer and de Wette (NdW) [13,14]. Another variant is due to Smith [15], which combines HBC and NdW, resulting in a good scaling, but still slow convergence.…”

Section: Introductionmentioning

confidence: 99%

MMM2D: A fast and accurate summation method for electrostatic interactions in 2D slab geometries

Arnold

Holm

2002

Computer Physics Communications

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We present a new method, in the following called MMM2D, to accurately calculate the electrostatic energy and forces on charges being distributed in a two dimensional periodic array of finite thickness. It is not based on an Ewald summation method and as such does not require any fine-tuning of an Ewald parameter for convergence. We transform the Coulomb sum via a convergence factor into a series of fast decaying functions which can be easily evaluated. Rigorous error bounds for the energies and the forces are derived and numerically verified. Already for small systems our method is much faster than the traditional 2D-Ewald methods, but for large systems it is clearly superior because its time demand scales like O(N 5/3 ) with the number N of charges considered. Moreover it shows a rapid convergence, is very precise and easy to handle.

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“…[19][20][21] Spohr 21 compared the results from this approach with those from the two-dimensional Ewald summation ͑eW2D͒ method which was first introduced by Parry 9 and later independently derived by Heyes, Barber, and Clarke. 10 It was concluded that results for this approach converged to those of EW2D when the vacuum height was large in the z direction. By increasing the height of the vacuum space in the z direction, the slab with the vacuum space on its top can be modeled as a strict slab system.…”

Section: ͑8͒mentioning

confidence: 99%

“…Parry 9 adapted the Ewald transformation to a laminar and semi-infinite system. Heyes and co-workers derived surface formulas for pointcharge and point-dipole [10][11][12][13][14][15][16] interactions to calculate potential energy and force in molecular simulations. These two methods are found to be most accurate, but the direct use of these Ewalds 2D formulas is known to be computationally very expensive.…”

Section: B Extension To 2d Systemsmentioning

confidence: 99%

Cell multipole method for molecular simulations in bulk and confined systems

Zheng

Balasundaram

Gehrke

et al. 2003

The Journal of Chemical Physics

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One of the bottlenecks in molecular simulations is to treat large systems involving electrostatic interactions. Computational time in conventional molecular simulation methods scales with O(N 2 ), where N is the number of atoms. With the emergence of new simulations methodologies, such as the cell multipole method ͑CMM͒, and massively parallel supercomputers, simulations of 10-million atoms or more have been performed. In this work, the optimal hierarchical cell level and the algorithm for Taylor expansion were recommended for fast and efficient molecular dynamics simulations of three-dimensional ͑3D͒ systems. CMM was then extended to treat quasi-two-dimensional ͑2D͒ systems, which is very important for condensed matter physics problems. In addition, CMM was applied to grand canonical ensemble Monte Carlo simulations for both 3D and 2D systems. Under the optimal conditions, our results show that computational time is approximately linear with N for large systems, average error in total potential energy is about 0.05% for 3D and 0.32% for 2D systems, and the RMS force error is 0.27% for 3D and 0.43% for 2D systems when compared with the Ewald summation.

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Molecular dynamics computer simulation of surface properties of crystalline potassium chloride

Cited by 192 publications

References 0 publications

Surface chemistry and catalysis on well-defined epitaxial iron-oxide layers

Surface chemistry and catalysis on well-defined epitaxial iron-oxide layers

MMM2D: A fast and accurate summation method for electrostatic interactions in 2D slab geometries

Cell multipole method for molecular simulations in bulk and confined systems

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