SusAgriChem - Sustainable Formulation of Agri-Chemicals via Dynamic Molecular Interfaces

SusAgriChem - 通过动态分子界面可持续配制农业化学品

• 批准号: EP/V032909/1
• 负责人: Panagiota Angeli
• 金额: $ 119.3万
• 依托单位: University College London
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2021
• 资助国家: 英国
• 起止时间: 2021 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FV032909%2F1
• 关键词: SusAgriChem; Sustainable; Formulation; Agri; Chemicals

Modern specialty chemicals are advanced multi-component systems that can contain immiscible fluids (e.g., water and organics), active ingredients, and several agents (e.g., surfactants) used to stabilise the product, extend its shelf lifetime, facilitate the application by the End Users, and deliver the active ingredients to the target. The formulation of such products is a demanding activity carried out via extensive trial and error experimental campaigns. Because personal experience is an important aspect of the process and even subtle changes in composition (e.g., in salt content) strongly affect performance, formulation is often perceived as an art, rather than a reproducible science. Further, new active ingredients are often introduced to the market while new regulations periodically limit the usage of existing chemical products towards reducing the environmental impact. Therefore, it is desirable to develop predictive capabilities to relate the composition of a product to the performance of its active ingredient. SusAgriChem seeks to develop such predictive capabilities via a molecular-level understanding of competitive interfacial effects.SusAgriChem focuses on the agri-chemical sector, one of the Eight Great Technologies identified by the UK government; indeed, food production is the largest single manufacturing sector in the UK. Reducing the amount of herbicide wasted is one of the Sustainable Development Goals as it will help achieve sustainable agriculture. SusAgriChem will exploit three enormous opportunities: (1) reduce the environmental impact of herbicides supporting the introduction of new environmentally friendly formulations, with an estimated cost in research and development of approximately $500M per new active ingredient; (2) improve the adhesion of emulsion droplets on weed leaves from the current 5% of the applied product to 10%, which would halve the environmental impact; this will be achieved without compromising the stability of the emulsion, the ability of the active ingredient to penetrate the leaves, and the ease of application of the product at the point of use; (3) revolutionise the formulation of new products, which will enable the specialty chemicals sector to remain at the cutting edge, creating new highly skilled jobs, which is extremely important in the current socio economic landscape - the specialty chemicals sector being essential for the UK economy, where in 2016 it contributed £12.1B, employing 99,000 people, especially in the after Covid-19 era. SusAgriChem seeks to change the current state of the art, by implementing a multi-disciplinary fundamental research project in close synergy between academia and industry. The partnership between UCL and Innospec will allow us to (1) develop fundamental science that will benefit the academic community at large; (2) apply the fundamental research to the development of new products; and (3) positively impact the formulation of other products (e.g., inkjet printing) in which surface active compounds are used to optimise multiple competing properties.To enhance the impact of the fundamental research conducted, this project will train two Ph.D. students in the multi-disciplinary activities related to formulation. The partnership with industry will enable the two post-doctoral researchers to develop transferable skills including entrepreneurial insights and commercial acumen. The results will be published in peer-reviewed journal articles, presented at international conferences, and used in our undergraduate and post-graduate teaching. The results will also be disseminated to the wide public, including pre-university students, via our outreach programmes and via the publication of dissemination material that targets primary schools.

现代特种化学品是先进的多组分系统，可以包含不混溶流体（例如水和有机物）、活性成分和几种用于稳定产品、延长其保质期、促进最终用户应用并将活性成分输送到目标的试剂（例如表面活性剂）。这类产品的配方是一项要求很高的活动，需要通过广泛的试错实验活动来进行。因为个人经验是这个过程的一个重要方面，即使是成分的细微变化（例如，盐含量）也会强烈影响性能，所以配方通常被视为一门艺术，而不是一门可复制的科学。此外，新的活性成分经常被引入市场，而新的法规定期限制现有化学产品的使用，以减少对环境的影响。因此，开发预测能力将产品的组成与其活性成分的性能联系起来是可取的。SusAgriChem试图通过对竞争性界面效应的分子水平理解来开发这种预测能力。SusAgriChem专注于农业化学领域，这是英国政府确定的八大技术之一；事实上，食品生产是英国最大的单一制造业。减少除草剂的浪费是可持续发展目标之一，因为它将有助于实现可持续农业。SusAgriChem将利用三个巨大的机会：(1)减少除草剂对环境的影响，支持引入新的环保配方，估计每个新活性成分的研发成本约为5亿美元；(2)将乳液滴对杂草叶片的附着力从目前的5%提高到10%，使环境影响减半；这将在不影响乳液稳定性的情况下实现，活性成分渗透叶子的能力，以及产品在使用时的易用性；(3)彻底改变新产品的配方，这将使特种化学品行业保持领先地位，创造新的高技能工作岗位，这在当前的社会经济格局中极为重要——特种化学品行业对英国经济至关重要，2016年贡献了121亿英镑，雇佣了9.9万人，特别是在新冠疫情后的时代。SusAgriChem旨在通过在学术界和工业界之间的密切协同下实施多学科基础研究项目来改变目前的艺术状态。伦敦大学学院和Innospec之间的合作将使我们能够：(1)发展有益于整个学术界的基础科学；(2)将基础研究应用于新产品的开发；(3)积极影响其他产品的配方（例如，喷墨打印），其中使用表面活性化合物来优化多种竞争特性。为了提高基础研究的影响力，本项目将培养两名博士生从事与配方相关的多学科活动。与工业界的合作将使两位博士后研究人员能够发展可转移的技能，包括创业洞察力和商业敏锐度。研究结果将发表在同行评议的期刊文章中，在国际会议上发表，并用于我们的本科和研究生教学。研究结果也会透过我们的外展计划和出版以小学为对象的宣传材料，向广大市民，包括大学预科学生，传播。

项目成果

Analyzing the Accuracy of Critical Micelle Concentration Predictions Using Deep Learning.

使用深度学习分析临界胶束浓度预测的准确性。

• DOI: 10.1021/acs.jctc.3c00868
• 发表时间: 2023
• 期刊: Journal of chemical theory and computation
• 影响因子: 5.5
• 作者: Moriarty A

Pinching Dynamics and Multiple Droplet Generation in Partial Coalescence.

• DOI: 10.1103/physrevlett.131.104001
• 发表时间: 2023-09
• 期刊: Physical review letters
• 影响因子: 8.6
• 作者: Teng Dong;P. Angeli

Analyzing the Accuracy of Critical Micelle Concentration Predictions using Deep Learning

使用深度学习分析临界胶束浓度预测的准确性

• DOI: 10.26434/chemrxiv-2023-r53mf-v3
• 发表时间: 2023
• 作者: Moriarty A