SimPol: Simulation tools for design and application of renewable polymers

为了推动家庭护理产品行业向更具资源效率和可持续发展的产品发展，需要一项新成分发现和替代的重大计划。在SimPol，我们将专门针对用于洗衣粉的可再生聚合物取代石化衍生的丙烯酸酯流变性控制聚合物。聚合物和配方设计是洗衣粉等制成品创新的主要瓶颈。聚合物有多个变量，这些变量可以定制以改变聚合物的性质，在给定的洗衣配方中可能有20种或更多的成分，其中任何一种都可能以目前难以预测的方式相互作用。新聚合物在释放到环境中时也需要生物降解，以避免不必要的化学积累。SimPol将采用前沿的数字方法来帮助科学家设计新的功能和可生物降解的聚合物，该项目的成果将包括：1.合成候选可再生聚合物，这些聚合物将在配方中进行测试，以确认数字预测的有效性2.通过App提供打包的数字协议，科学家可以在未来的聚合物开发项目中使用这些协议3.将数字工具应用于新材料和配方设计的案例研究Simpol将通过开发新颖的100%可再生和可生物降解的聚合物来影响利物浦城市地区的制造业集群，Croda将在该地区位于Widnes Ditton的工厂生产这些聚合物。这些聚合物将取代联合利华目前在其Port Sunlight工厂生产洗衣粉时使用的进口丙烯酸酯聚合物。SimPol还将留下强大的遗产SimPol App，这是一个易于使用的、与强大的模拟技术相连接的界面，用于进一步发现其他应用和产品的聚合物。

To move the home care products industry to more resource efficient and sustainable products, a major programme of new ingredient discovery and replacement is required. In SimPol we will specifically target the replacement of petrochemical-derived acrylate rheology control polymers with renewable polymers for use in laundry detergents.Polymer and formulation design are major bottlenecks in innovation for manufactured goods such as laundry detergents. Polymers have multiple variables which can be tailored to change the polymer properties and there can be 20 or more ingredients in a given laundry formulation, any of which may interact in ways which are currently difficult to predict. New polymers also need to biodegrade when released into the environment to avoid undesirable chemical accumulation.SimPol will deploy leading-edge digital methods to help scientists design new functional and biodegradable polymers, and to predict their interactions in laundry detergent formulations.Outcomes from the project will include:1.Synthesis of candidate renewable polymers which will be tested in formulations to confirm the validity of the digital predictions2.Packaged digital protocols made available via an App that scientists can use in future polymer development projects3.A case study of the application of digital tools to new material and formulation designSimpol will impact on the Liverpool City Region manufacturing cluster by developing novel 100% renewable and biodegradable polymers which would be manufactured in the region by Croda at their plant in Ditton, Widnes. These would displace imported acrylate polymers currently used in laundry detergent manufacturing by Unilever at their Port Sunlight factory. SimPol will also leave a powerful legacy, the SimPol App, an easy to use and interface connected to powerful simulation technologies, for further polymer discovery for other applications and products.