Atomistic Modeling of Organic-Inorganic Interfaces in Biosilica

生物二氧化硅中有机-无机界面的原子模拟

• 批准号: 249434411
• 负责人: Professor Dr. Gianaurelio Cuniberti
• 金额: --
• 依托单位: Institut für Werkstoffwissenschaft
• 依托单位国家: 德国
• 项目类别: Research Units
• 财政年份: 2014
• 资助国家: 德国
• 起止时间: 2013-12-31 至 2020-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/249434411?language=en
• 关键词: Atomistic; Modeling; Organic; Inorganic; Interfaces

During the first funding period of the research unit, two major questions were addressed: (a) understanding the interaction properties and structural features of choline molecules and silica surfaces as a case study on a simple model system, and (b) aggregation tendencies of polyamine molecules under various conditions. Methodologically, these investigations helped to benchmark and clarify both the accuracy and the limitations of atomistic classical force fields and they will build the basis to address various problems during the second funding phase, where the focus will be on the atomistic modelling of organic-inorganic systems. We will investigate the following issues: (i) Clarifying the hypothesized catalytic effect of polyamines in biosilica formation; (ii) Gaining additional insights into the aggregation behavior of polyamines (and silaffins in a later stage) with a focus on the dominant microscopic interactions (electrostatic, hydrophobic, hydrogen-bond); (iii) Addressing spatial organization and the nature of the interactions between polyamines and silica nanoclusters and silica surfaces; and (iv) Performing initial studies of the interaction of polyamines with other organic components such as chitin and silaffins. We will use both, quantum mechanical and classical simulation techniques and aim at further strengthen our cooperation with the experimental partners.

在研究单位的第一个资助期内，讨论了两个主要问题：(A)了解胆碱分子和二氧化硅表面的相互作用性质和结构特征，作为一个简单模型系统的案例研究；(B)多胺分子在不同条件下的聚集趋势。从方法论上讲，这些调查有助于确定原子论经典力场的准确性和局限性，并将为在第二个供资阶段解决各种问题奠定基础，该阶段的重点将是有机-无机体系的原子模拟。我们将研究下列问题：(I)澄清多胺在生物二氧化硅形成中的假想催化作用；(Ii)进一步深入了解多胺(和后期的管状物)的聚集行为，重点放在主要的微观相互作用(静电、疏水、氢键)上；(Iii)解决多胺与二氧化硅纳米团簇和二氧化硅表面之间相互作用的空间组织和性质；以及(Iv)对多胺与其他有机成分(如甲壳素和管状物)的相互作用进行初步研究。我们将同时使用量子力学和经典模拟技术，旨在进一步加强与实验合作伙伴的合作。