Molekulardynamische Simulationen zur Untersuchung von komplexen Reaktionsmechanismen, Kristallisationsprozessen und Phasenübergängen

分子动力学模拟研究复杂的反应机制、结晶过程和相变

• 批准号: 66496172
• 负责人: Professor Dr. Dirk Zahn
• 金额: --
• 依托单位: Computer-Chemie-Centrum (CCC)
• 依托单位国家: 德国
• 项目类别: Heisenberg Fellowships
• 财政年份: 2008
• 资助国家: 德国
• 起止时间: 2007-12-31 至 2009-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/66496172?language=en
• 关键词: Molekulardynamische; Simulationen; zur; Untersuchung; von

The precondition for a Heisenberg Programme funding is high scientific quality and originality of the research project at international level and suitability for further qualification as a university teacher. Applicants need to meet all the requirements for appointment to a permanent professorship.The aim of this programme is to enable outstanding scientists to prepare for a scientific leadership function, and simultaneously work on further research topics. This research does not necessarily need to be planned and carried out in the form of a project.For this reason, and unlike the procedure in other funding programmes, both the abstracts of applications and final reports are not required and will therefore not be published in GEPRIS.

海森堡计划资助的前提是该研究项目的高科学质量和原创性，以及作为大学老师的进一步资格的适用性。申请人需要满足任命永久教授职位的所有要求。该计划的目的是使杰出的科学家能够为科学领导职能做准备，并同时致力于进一步的研究主题。这项研究不一定需要以项目的形式进行计划和进行。出于这个原因，与其他资金计划中的程序不同，应用程序的摘要和最终报告都不需要，因此不会在Gepris中发布。

项目成果

Motif reconstruction in clusters and layers: benchmarks for the Kawska-Zahn approach to model crystal formation.

簇和层中的基序重建：Kawska-Zahn 晶体形成模型方法的基准

• DOI: 10.1002/cphc.200900907
• 发表时间: 2010
• 期刊: Chemphyschem : a European journal of chemical physics and physical chemistry
• 作者: T. Milek;P. Duchstein;G. Seifert;D. Zahn
• 通讯作者: D. Zahn

Molecular dynamics simulation of optimized shearing routes in single- and polycrystalline aluminum

单晶和多晶铝优化剪切路径的分子动力学模拟

• DOI: 10.1016/j.commatsci.2008.12.002
• 发表时间: 2009
• 期刊: Computational Materials Science
• 影响因子: 3.3
• 作者: D. Zahn

Surface Effects in the Pressure-Induced Structural Transformation of a ZnO Nanorod

• DOI: 10.1002/zaac.200900260
• 发表时间: 2009-09
• 期刊: Zeitschrift für anorganische und allgemeine Chemie
• 作者: Johannes Frenzel;G. Seifert;D. Zahn

Modeling of dislocation patterns of small- and high-angle grain boundaries in aluminum

铝中小角度和大角度晶界位错模式的建模

• DOI: 10.1016/j.commatsci.2009.02.036
• 发表时间: 2009
• 期刊: Computational Materials Science
• 影响因子: 3.3
• 作者: D. Zahn;H. TIatlik;D. Raabe
• 通讯作者: D. Raabe

On the composition and atomic arrangement of calcium-deficient hydroxyapatite: An ab-initio analysis

• DOI: 10.1016/j.jssc.2008.03.035
• 发表时间: 2008-08
• 期刊: Journal of Solid State Chemistry
• 影响因子: 3.3
• 作者: D. Zahn;O. Hochrein