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International Journal for Multiscale Computational Engineering

Publicado 6 números por año

ISSN Imprimir: 1543-1649

ISSN En Línea: 1940-4352

The Impact Factor measures the average number of citations received in a particular year by papers published in the journal during the two preceding years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) IF: 1.4 To calculate the five year Impact Factor, citations are counted in 2017 to the previous five years and divided by the source items published in the previous five years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) 5-Year IF: 1.3 The Immediacy Index is the average number of times an article is cited in the year it is published. The journal Immediacy Index indicates how quickly articles in a journal are cited. Immediacy Index: 2.2 The Eigenfactor score, developed by Jevin West and Carl Bergstrom at the University of Washington, is a rating of the total importance of a scientific journal. Journals are rated according to the number of incoming citations, with citations from highly ranked journals weighted to make a larger contribution to the eigenfactor than those from poorly ranked journals. Eigenfactor: 0.00034 The Journal Citation Indicator (JCI) is a single measurement of the field-normalized citation impact of journals in the Web of Science Core Collection across disciplines. The key words here are that the metric is normalized and cross-disciplinary. JCI: 0.46 SJR: 0.333 SNIP: 0.606 CiteScore™:: 3.1 H-Index: 31

Indexed in

Coarse-Grained Kinetic Monte Carlo Simulation of Copper Electrodeposition with Additives

Volumen 2, Edición 2, 2004, 15 pages
DOI: 10.1615/IntJMultCompEng.v2.i2.90
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SINOPSIS

A (2+1)D kinetic Monte Carlo (KMC) code was developed for coarse-grained as well as atomic-scale simulations that require detailed consideration of complex surface-reaction mechanisms associated with electrodeposition of copper in the presence of additives. The physical system chosen for simulation is similar to that used by the microelectronics industry to fabricate on-chip interconnects, where additives are used to tailor shape evolution. Although economically significant, such systems are often designed in an empirical manner that would be greatly enhanced by improved understanding of the additive mechanism gained through simulations. By comparing simulated results at atomic as well as coarse-grained scales with theoretical results obtained analytically for various limiting cases of behavior, the validity of the KMC code was tested. It was found that the surface roughness at a specified length scale can be accurately simulated by using a coarse-grained KMC code with lattice spacing of 1/10 or smaller than that of the specified length scale—a result that is particularly useful for comparing experimental data on surface roughness with numerical simulations. For second-order homogeneous surface reactions, it is shown that the KMC-simulated surface coverage approaches the analytical surface coverage as surface mixing is increased by increasing the surface diffusion rate. The results verified the numerical accuracy and the reduced computational cost of the coarse-grained KMC approach for simulating complex chemical and electrochemical mechanisms.

CITADO POR
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  2. Rusli Effendi, Xue Feng, Drews Timothy O., Vereecken Philippe M., Andricacos Panos, Deligianni Hariklia, Braatz Richard D., Alkire Richard C., Effect of Additives on Shape Evolution during Electrodeposition, Journal of The Electrochemical Society, 154, 11, 2007. Crossref

  3. Stephens Ryan M., Willis Matthew, Alkire Richard C., Additive-Assisted Nucleation and Growth by Electrodeposition, Journal of The Electrochemical Society, 156, 10, 2009. Crossref

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  5. Li Xiaohai, Drews Timothy O., Rusli Effendi, Xue Feng, He Yuan, Braatz Richard, Alkire Richard, Effect of Additives on Shape Evolution during Electrodeposition, Journal of The Electrochemical Society, 154, 4, 2007. Crossref

  6. Stephens Ryan M., Alkire Richard C., Island Dynamics Algorithm for Kinetically Limited Electrochemical Nucleation of Copper with Additives onto a Foreign Substrate, Journal of The Electrochemical Society, 156, 1, 2009. Crossref

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  13. Boudouh Hassane, Guessasma Sofiane, Essehli Rachid, Aissat Abdelkader, Monte Carlo Simulation of Ion-Exchange Response of Copper Sulfide Ion Selective Electrode for Metal Pollutant Detection, Journal of The Electrochemical Society, 159, 3, 2012. Crossref

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  15. Ramadesigan Venkatasailanathan, Northrop Paul W. C., De Sumitava, Santhanagopalan Shriram, Braatz Richard D., Subramanian Venkat R., Modeling and Simulation of Lithium-Ion Batteries from a Systems Engineering Perspective, Journal of The Electrochemical Society, 159, 3, 2012. Crossref

  16. Tsalikis D. G., Baig C., Mavrantzas V. G., Amanatides E., Mataras D., A hybrid kinetic Monte Carlo method for simulating silicon films grown by plasma-enhanced chemical vapor deposition, The Journal of Chemical Physics, 139, 20, 2013. Crossref

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  18. Methekar Ravi N., Northrop Paul W. C., Kejia Chen , Braatz Richard D., Subramanian Venkat R., Kinetic Monte Carlo simulation of surface heterogeneity in graphite anodes for lithium-ion batteries: Passive layer formation, Proceedings of the 2011 American Control Conference, 2011. Crossref

  19. Rasoulian Shabnam, Ricardez-Sandoval Luis A., Stochastic nonlinear model predictive control applied to a thin film deposition process under uncertainty, Chemical Engineering Science, 140, 2016. Crossref

  20. Rusli E., Drews T.O., Ma D.L., Alkire R.C., Braatz R.D., Robust nonlinear feedback-feedforward control of a coupled kinetic monte carlo-finite difference simulation, Proceedings of the 2005, American Control Conference, 2005., 2005. Crossref

  21. Röder Fridolin, Braatz Richard D., Krewer Ulrike, Multi-Scale Modeling of Solid Electrolyte Interface Formation in Lithium-Ion Batteries, in 26th European Symposium on Computer Aided Process Engineering, 38, 2016. Crossref

  22. Paulson Joel A., Ramadesigan Venkatasailanathan, Subramanian Venkat R., Braatz Richard D., Control systems analysis and design of multiscale simulation models, 2016 American Control Conference (ACC), 2016. Crossref

  23. Turner C. Heath, Ji Jingjing, Lu Zheng, Lei Yu, Analysis of the propylene epoxidation mechanism on supported gold nanoparticles, Chemical Engineering Science, 174, 2017. Crossref

  24. Zargarnezhad Hossein, Dolati Abolghasem, A 3D Continuum-Kinetic Monte Carlo Simulation Study of Early Stages of Nucleation and Growth in Ni Electrodeposition, Electrochimica Acta, 236, 2017. Crossref

  25. Röder Fridolin, Braatz Richard D., Krewer Ulrike, Multi-Scale Simulation of Heterogeneous Surface Film Growth Mechanisms in Lithium-Ion Batteries, Journal of The Electrochemical Society, 164, 11, 2017. Crossref

  26. Braatz R.D., Alkire R.C., Seebauer E., Rusli E., Gunawan R., Drews T.O., Li X., He Y., Perspectives on the Design and Control of Multiscale Systems, IFAC Proceedings Volumes, 37, 9, 2004. Crossref

  27. Liu Zhixiao, Mukherjee Partha P., Microstructure Evolution in Lithium-Ion Battery Electrode Processing, Journal of The Electrochemical Society, 161, 8, 2014. Crossref

  28. Crevillén-García David, Leung Puiki, Shah Akeel Abbas, An emulator for kinetic Monte Carlo simulations of kinetically controlled metal electrodeposition, Journal of Physics: Conference Series, 1053, 2018. Crossref

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  30. Braatz Richard D., Seebauer Edmund G., Alkire Richard C., Multiscale Modeling and Design of Electrochemical Systems, in Electrochemical Surface Modification, 2008. Crossref

  31. Harinipriya S., Subramanian Venkat R., Monte Carlo Simulation of Electrodeposition of Copper:  A Multistep Free Energy Calculation, The Journal of Physical Chemistry B, 112, 13, 2008. Crossref

  32. Liu Sizhe, Smith Kyle C., Intercalated Cation Disorder in Prussian Blue Analogues: First-Principles and Grand Canonical Analyses, The Journal of Physical Chemistry C, 123, 16, 2019. Crossref

  33. Liu Zhixiao, Battaglia Vincent, Mukherjee Partha P., Mesoscale Elucidation of the Influence of Mixing Sequence in Electrode Processing, Langmuir, 30, 50, 2014. Crossref

  34. Budagosky Jorge, García‐Casas Xabier, Sánchez‐Valencia Juan R., Barranco Ángel, Borrás Ana, Coarse‐grained approach to amorphous and anisotropic materials in kinetic Monte Carlo thin‐film growth simulations: A case study of TiO 2 and ZnO by plasma‐enhanced chemical vapor deposition , Plasma Processes and Polymers, 19, 3, 2022. Crossref

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