Very high pressure virtual measurements

“这个测量问题关乎提高柴油引擎的效率和减少废气排放。在高压下测试以确定柴油发动机等各种过程中发生的事情是非常困难、昂贵和耗时的。压力可能超过3000巴(超过最深的海沟)，在运营的关键早期阶段，决定沉积和排放的过程仍然存在疑问，例如二氧化碳、氮氧化物、颗粒物等。除了行使极端的安全意识，这一领域的研发非常困难和缓慢，但成功可能是对环境和商业回报的巨大改善。这个项目提案非常新颖，因为它提出了最先进的模拟技术和能力来解决这个问题，因为高压(和温度)虚拟测量比真实测量更快、更安全、更容易执行和解释。一个主要的困难是燃料中的无数组分(包括添加剂)都有不同的溶解度与温度和压力的关系。我们估计，我们正在进行的改进将产生新的产品，如新的添加剂，但按照传统的方式，时间将超过五年。我们认为，对这类系统进行虚拟分子测量既是可能的，也是容易处理的。计算专业知识、能力和时间使它目前超出了LST的能力范围，但它非常适合哈特里中心的能力。模拟和测试循环的总和应该会大大缩短开发时间。

"This measurement problem relates to improving the efficiency and reducing the emissions of diesel engines.Tests at high pressure to determine what is happening in various processes such as in a diesel engine are very difficult, expensive and time consuming. Pressures can exceed 3,000 bar (more than the deepest ocean trench) and questions remain about the processes which determine what creates deposits and emissions, e.g. CO2, NOx, Particulates, etc. in the critical early stages of operation. As well as exercising extreme safety awareness, R&D in this area is very difficult and slow but success could be a massive improvement to both the environment and commercial returns. This project proposal is highly novel because it proposes to bring state-of-the-art simulation techniques and power to the problem because high pressure (and temperature) virtual measurements are much quicker, safer and easier to perform and interpret than real ones.A major difficulty is that the myriad of components (including additives) in a fuel all have different solubility relationships with temperature and pressure. We estimate that the improvements we are aiming at would produce new products, such as new additives, but, doing it the conventional way, the time would be in excess of five years. We suggest that virtual molecular measurements of such systems are both possible and tractable. The computing expertise, power and time puts it beyond the reach of LST at the moment but it ideally suited to the capabilities of the Hartree Centre. The sum of simulation and testing loops should dramatically shorten the development time."