HABIT - Crystal Morphology from Crystallographic and Growth Environmental Factors

习惯 - 来自晶体学和生长环境因素的晶体形态

• 批准号: EP/I028293/1
• 负责人: Kevin Roberts
• 金额: $ 25.04万
• 依托单位: University of Leeds
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2011
• 资助国家: 英国
• 起止时间: 2011 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FI028293%2F1
• 关键词: HABIT; Crystal; Morphology; Crystallographic; Growth

This proposal seeks EPSRC Follow-On grant funding to fund the technical and commercial development and integration of molecular modelling software (HABIT and SYSTSEARCH) developed by the crystallisation science and engineering research group at the University of Leeds which enables the prediction of the crystal shape and related surface chemistry of pharmaceutical, fine chemical and energy solid phase products and their mediation by their crystallisation environment. The predictive approach developed draws down on the modelled material's crystallographic structure together with the application of appropriate empirical inter-atomic/molecular force-field parameters through which the structure's key inter-molecular interactions (supra-molecular synthons) for both host (homo-synthons) and growth environment (hetero-synthons related to e.g. solvent, additives and impurities) can be identified, characterised regarding their strength and directivity and related to the product's physical and chemical properties. The work has been developed through a previous EPSRC senior fellowship programme and a number or associated EPSRC research grants. Commercialisation is envisaged through re-engineering the software based on user requirements, afforded through the data-bases and software of the Cambridge Crystallographic Data Centre (CCDC) and, through this, providing a significant enhancement of the predictive resources available to both academic and industrial research groups. The commercially robust software package, HABIT2011, will be offered through CCDC and directly to end user customers. The Synthonic Engineering identity will be established as an internal project, initially internally incubated within the University and later established as a spin off company. Synthonic Engineering will support the continuing technical and scientific development/enhancement of the HABIT2011 software; facilitate product licensing opportunities for other potential users; and provide consultancy, know-how and contract research support to the commercial sector. The utility of the modelling will be embedded within 4 key representative end-user companies: pharmaceuticals (Pfizer), agrochemicals (Syngenta), fuels (Infineum) and nuclear processing (National Nuclear Laboratory) through applications demonstrators on commercial compounds and at least one scientific instrument company (Malvern Instruments). These companies will also provide membership for a steering board to ensure the project's currency to the industrial sector.

该提案寻求EPSRC后续赠款资金，以资助利兹大学结晶科学和工程研究小组开发的分子建模软件（HABIT和HABIT）的技术和商业开发和集成，该软件能够预测药物，精细化学品和能源固相产品的晶体形状和相关表面化学，并通过结晶环境进行调解。开发的预测方法借鉴了建模材料的晶体结构，并应用了适当的经验原子/分子间力场参数，通过这些参数，结构的关键分子间相互作用（超分子双光子）（同源）和生长环境（与例如溶剂、添加剂和杂质相关的杂原子）可以被识别，其特征在于其强度和方向性，并与产品的物理和化学性质有关。这项工作是通过EPSRC以前的高级研究金方案和EPSRC的一些相关研究赠款开展的。商业化的设想是通过重新设计的软件，根据用户的要求，通过数据库和软件提供的剑桥晶体数据中心（CCDC），并通过这一点，提供了一个显着增强的预测资源提供给学术和工业研究团体。将通过CCDC直接向最终用户客户提供商业上可靠的软件包HABIT 2011。Synthonic Engineering的身份将作为一个内部项目建立，最初在大学内部孵化，后来作为一个分拆公司成立。Synthonic Engineering将支持人居2011软件的持续技术和科学开发/增强;为其他潜在用户提供产品许可机会;并为商业部门提供咨询、专门知识和合同研究支持。建模的效用将通过商业化合物的应用示范者和至少一家科学仪器公司（马尔文仪器公司）嵌入到4个主要的代表性最终用户公司：制药公司（辉瑞）、农用化学品公司（先正达）、燃料公司（英菲尼姆）和核加工公司（国家核实验室）。这些公司还将为指导委员会提供成员资格，以确保该项目在工业部门的流通。

项目成果

The crystal morphology and growth rates of triclinic N-docosane crystallising from N-dodecane solutions

• DOI: 10.1016/j.jcrysgro.2015.01.006
• 发表时间: 2015-04
• 期刊: Journal of Crystal Growth
• 影响因子: 1.8
• 作者: D. Camacho;K. Roberts;K. Lewtas;I. More

Crystallographic tomography and molecular modelling of structured organic polycrystalline powders

• DOI: 10.1039/d0ce01712d
• 发表时间: 2021-04-07
• 期刊: CRYSTENGCOMM
• 影响因子: 3.1
• 作者: Gajjar, Parmesh;Nguyen, Thai T. H.;Roberts, Kevin J.
• 通讯作者: Roberts, Kevin J.

"Particle Informatics": Advancing Our Understanding of Particle Properties through Digital Design

• DOI: 10.1021/acs.cgd.9b00654
• 发表时间: 2019-09-01
• 期刊: CRYSTAL GROWTH & DESIGN
• 影响因子: 3.8
• 作者: Bryant, Mathew J.;Rosbottom, Ian;Maloney, Andrew G. P.
• 通讯作者: Maloney, Andrew G. P.

Molecular Survey of Strongly and Weakly Interfacially Active Asphaltenes: An Intermolecular Force Field Approach

• DOI: 10.1021/acs.energyfuels.1c02266
• 发表时间: 2021-10
• 期刊: Energy & Fuels
• 影响因子: 5.3
• 作者: D. A. Ballard;J. Pickering;I. Rosbottom;S. Tangparitkul;K. Roberts;R. Rae;P. Dowding;R. Hammond-R.-Hamm

Digital Design of Batch Cooling Crystallization Processes: Computational Fluid Dynamics Methodology for Modeling Free-Surface Hydrodynamics in Agitated Crystallizers

• DOI: 10.1021/acs.oprd.0c00240
• 发表时间: 2020-11-20
• 期刊: ORGANIC PROCESS RESEARCH & DEVELOPMENT
• 影响因子: 3.4
• 作者: Corzo, Diana M. Camacho;Ma, Cai Y.;Roberts, Kevin J.
• 通讯作者: Roberts, Kevin J.