A. Chakrabarty, O. Bouhali, N. Mousseau, C. Becquart, F. E. Mellouhi
{"title":"Insights on finite size effects in Ab-initio study of CO adsorption and dissociation on Fe 110 surface","authors":"A. Chakrabarty, O. Bouhali, N. Mousseau, C. Becquart, F. E. Mellouhi","doi":"10.1063/1.4959990","DOIUrl":"https://doi.org/10.1063/1.4959990","url":null,"abstract":"Adsorption and dissociation of hydrocarbons on metallic surfaces represent crucial steps to carburization of metal. Here, we use density functional theory total energy calculations with the climbing-image nudged elastic band method to estimate the adsorption energies and dissociation barriers for different CO coverages with surface supercells of different sizes. For the absorption of CO, the contribution from van der Waals interaction in the computation of adsorption parameters is found important in small systems with high CO-coverages. The dissociation process involves carbon insertion into the Fe surface causing a lattice deformation that requires a larger surface system for unrestricted relaxation. We show that, in larger surface systems associated with dilute CO-coverages, the dissociation barrier is significantly decreased. The elastic deformation of the surface is generic and can potentially applicable for all similar metal-hydrocarbon reactions and therefore a dilute coverage is necessary for the simulation of these reactions as isolated processes.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":"5 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2016-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85375282","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Onsager's Cross Coupling Effects in Gas Flows Confined to Micro-channels","authors":"Ruijie Wang, Xinpeng Xu, K. Xu, T. Qian","doi":"10.1103/PhysRevFluids.1.044102","DOIUrl":"https://doi.org/10.1103/PhysRevFluids.1.044102","url":null,"abstract":"In rarefied gases, mass and heat transport processes interfere with each other, leading to the mechano-caloric effect and thermo-osmotic effect, which are of interest to both theoretical study and practical applications. We employ the unified gas-kinetic scheme to investigate these cross coupling effects in gas flows in micro-channels. Our numerical simulations cover channels of planar surfaces and also channels of ratchet surfaces, with Onsager's reciprocal relation verified for both cases. For channels of planar surfaces, simulations are performed in a wide range of Knudsen number and our numerical results show good agreement with the literature results. For channels of ratchet surfaces, simulations are performed for both the slip and transition regimes and our numerical results not only confirm the theoretical prediction [Phys. Rev. Lett. 107, 164502 (2011)] for Knudsen number in the slip regime but also show that the off-diagonal kinetic coefficients for cross coupling effects are maximized at a Knudsen number in the transition regime. Finally, a preliminary optimization study is carried out for the geometry of Knudsen pump based on channels of ratchet surfaces.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":"110 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2016-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74389567","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"On sparse reconstructions in near-field acoustic holography using the method of superposition","authors":"N. M. Abusag, D. Chappell","doi":"10.1142/S0218396X16500090","DOIUrl":"https://doi.org/10.1142/S0218396X16500090","url":null,"abstract":"The method of superposition is proposed in combination with a sparse $ell_1$ optimisation algorithm with the aim of finding a sparse basis to accurately reconstruct the structural vibrations of a radiating object from a set of acoustic pressure values on a conformal surface in the near-field. The nature of the reconstructions generated by the method differs fundamentally from those generated via standard Tikhonov regularisation in terms of the level of sparsity in the distribution of charge strengths specifying the basis. In many cases, the $ell_1$ optimisation leads to a solution basis whose size is only a small fraction of the total number of measured data points. The effects of changing the wavenumber, the internal source surface and the (noisy) acoustic pressure data in general will all be studied with reference to a numerical study on a cuboid of similar dimensions to a typical loudspeaker cabinet. The development of sparse and accurate reconstructions has a number of advantageous consequences including improved reconstructions from reduced data sets, the enhancement of numerical solution methods and wider applications in source identification problems.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2016-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77980648","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Numerical Investigation of Evaporation Induced Self-Assembly of Sub-Micron Particles Suspended in Water","authors":"Raihan Tayeb, Yijin Mao, Yuwen Zhang","doi":"10.1115/MNHMT2016-6373","DOIUrl":"https://doi.org/10.1115/MNHMT2016-6373","url":null,"abstract":"Self-assembly of sub-micron particles suspended in a water film is investigated numerically. The liquid medium is allowed to evaporate leaving only the sub-micron particles. A coupled CFD-DEM approach is used for the simulation of fluid-particle interaction. Momentum exchange and heat transfer between particles and fluid and among particles are considered. A history dependent contact model is used to compute the contact force among sub-micron particles. Simulation is done using the open source software package CFDEM which basically comprises of two other open source packages OpenFOAM and LIGGGHTS. OpenFOAM is a widely used solver for CFD related problems. LIGGGHTS, a modification of LAMMPS, is used for DEM simulation of granular materials. The final packing structure of the sub-micron particles is discussed in terms of distribution of coordination number and radial distribution function (RDF). The final packing structure shows that particles form clusters and exhibit a definite pattern as water evaporates away.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":"441 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2016-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81632176","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Localizing energy in granular materials","authors":"M. Przedborski, T. Harroun, S. Sen","doi":"10.1063/1.4937903","DOIUrl":"https://doi.org/10.1063/1.4937903","url":null,"abstract":"A device for absorbing and storing short duration impulses in an initially uncompressed one-dimensional granular chain is presented. Simply stated, short regions of sufficiently soft grains are embedded in a hard granular chain. These grains exhibit long-lived standing waves of predictable frequencies regardless of the timing of the arrival of solitary waves from the larger matrix. We explore the origins, symmetry, and energy content of the soft region and its intrinsic modes.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2015-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78569176","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Adaptive algebraic multigrid on SIMD architectures","authors":"S. Heybrock, M. Rottmann, Peters Georg, T. Wettig","doi":"10.22323/1.251.0036","DOIUrl":"https://doi.org/10.22323/1.251.0036","url":null,"abstract":"We present details of our implementation of the Wuppertal adaptive algebraic multigrid code DD-$alpha$AMG on SIMD architectures, with particular emphasis on the Intel Xeon Phi processor (KNC) used in QPACE 2. As a smoother, the algorithm uses a domain-decomposition-based solver code previously developed for the KNC in Regensburg. We optimized the remaining parts of the multigrid code and conclude that it is a very good target for SIMD architectures. Some of the remaining bottlenecks can be eliminated by vectorizing over multiple test vectors in the setup, which is discussed in the contribution of Daniel Richtmann.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":"16 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2015-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84938991","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. Ayriyan, E. Donets, H. Grigorian, H. Grigorian, N. Kolkovska, A. Lebedev
{"title":"Algorithm for Solving the Optimization Problem for the Temperature Distribution on a Plate","authors":"A. Ayriyan, E. Donets, H. Grigorian, H. Grigorian, N. Kolkovska, A. Lebedev","doi":"10.1051/epjconf/201610802010","DOIUrl":"https://doi.org/10.1051/epjconf/201610802010","url":null,"abstract":"The work describes the maximization problem regarding heating of an area on the surface of a thin plate within a given temperature range. The solution of the problem is applied to ion injectors. The given temperature range corresponds to a required pressure of a saturated gas comprising evaporated atoms of the plate material. In order to find the solution, a one-parameter optimization problem was formulated and implemented leading to optimization of the plate's specific geometry. It was shown that a heated area can be increased up to 23.5% in comparison with the regular rectangle form of a given plate configuration.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":"81 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2015-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72951800","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
H. Grigorian, A. Ayriyan, E. Chubarian, A. Piloyan, M. Rafayelyan
{"title":"An Algorithm for the Simulations of the Magnetized Neutron Star Cooling","authors":"H. Grigorian, A. Ayriyan, E. Chubarian, A. Piloyan, M. Rafayelyan","doi":"10.1051/epjconf/201610802025","DOIUrl":"https://doi.org/10.1051/epjconf/201610802025","url":null,"abstract":"The model and algorithm for the cooling of the magnetized neutron stars are presented. The cooling evolution described by system of parabolic partial differential equations with non-linear coefficients is solved using Alternating Direction Implicit method. The difference scheme and the preliminary results of simulations are presented.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":"51 6 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2015-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77469670","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"An efficient time-stepping scheme for ab initio molecular dynamics simulations","authors":"E. Tsuchida","doi":"10.7566/JPSJ.85.084801","DOIUrl":"https://doi.org/10.7566/JPSJ.85.084801","url":null,"abstract":"In ab initio molecular dynamics simulations of real-world problems, the simple Verlet method is still widely used for integrating the equations of motion, while more efficient algorithms are routinely used in classical molecular dynamics. We show that if the Verlet method is used in conjunction with pre- and postprocessing, the accuracy of the time integration is significantly improved with only a small computational overhead. The validity of the processed Verlet method is demonstrated in several examples including ab initio molecular dynamics simulations of liquid water. The structural properties obtained from the processed Verlet method are found to be sufficiently accurate even for large time steps close to the stability limit. This approach results in a 2x performance gain over the standard Verlet method for a given accuracy.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":"24 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2015-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81038645","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Band engineering of ternary metal nitride system Ti1-x ZrxN for plasmonic applications","authors":"Mukesh Kumar, S. Ishii, N. Umezawa, T. Nagao","doi":"10.1364/OME.6.000029","DOIUrl":"https://doi.org/10.1364/OME.6.000029","url":null,"abstract":"Chemical composition is the primary factor that determines the electronic band structure and thus also influences the optical properties of plasmonic ceramics including nitrides and oxides. In this work, the optical and plasmonic properties of TiN, ZrN and their hypothetical intermediate alloys Ti1-xZrxN (x= 0, 0.25, 0.50, 0.75, and 1), are studied by using first-principles density functional theory. We demonstrate the effects of electronic band structure tuning (band engineering) on the dielectric properties by varying the concentration of metallic constituents. Our calculations reveal that bulk plasma frequency, onset of interband transitions, width of bulk plasmon resonance and cross-over frequency, can be tuned flexibly in visible spectrum region by varying the amount of Zr concentration in Ti1-xZrxN alloy system. We found that low threshold interband energy onset (~1.95 eV) leads to high losses in Ti rich compounds than that of ZrN which points to lower losses.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":"20 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2015-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83294484","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}