Computational Modeling of Chemical Reactions in Ultrasound Baths

超声波浴中化学反应的计算模型

• 批准号: 494533951
• 负责人: Professor Dr. Tim Neudecker
• 金额: --
• 依托单位: Forschungsgruppe Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/494533951?language=en
• 关键词: Computational; Modeling; Chemical; Reactions; Ultrasound

Ultrasound baths are used in many chemical laboratories for shredding and mixing of substances. In addition, sonochemistry, i.e. the initiation of chemical reactions by ultrasound, is an intriguing branch of chemistry that enjoys increasing popularity. Although it is known that molecules in ultrasound baths are exposed to mechanical shear forces, temperatures of several thousand Kelvin and pressures of more than a thousand atmospheres, no computational method for the simulation of molecules in ultrasound baths exists until the present day. Hence, a rational design of sonochemical reactions is impossible, complicating the planning and optimization of these processes.In this project, a computational method for the simulation of molecules in ultrasound baths is developed. Initially, the focus lies on polymers, since ultrasound baths are a well-established method for the unfolding and rupture of polymer strands and a plethora of experimental observations against which the new method can be benchmarked have been described. In the later stages of the project, reactions in organic sonochemistry will be investigated as well.For the description of molecules in ultrasound baths, Molecular Dynamics (MD) and Born-Oppenheimer Molecular Dynamics (BOMD) simulations are used. In addition to the explicit classical simulation of a polymer strand that is exposed to a shock wave upon collapse of a cavitational bubble, during the course of the project, established methods for the simulation of molecules under external forces as well as high temperatures and pressures will be applied. In the BOMD simulations, for example, mechanical forces will be applied via the EFEI (External Force is Explicitly Included) approach and pressures via the X-HCFF (eXtended Hydrostatic Compression Force Field) method. Through an appropriate combination of these factors as well as the propagation of the molecules in time, the chemical processes in ultrasound baths can be modeled realistically. The aim of this project is the correct reproduction of the points of material failure in polymer strands that are exposed to ultrasound as well as the accurate prediction of the reaction products in organic sonochemistry.

许多化学实验室都使用超声波浴来粉碎和混合物质。此外，声化学，即由超声波引发的化学反应，是一个有趣的化学分支，受到越来越多的欢迎。虽然众所周知，超声浴中的分子受到机械剪切力、几千开尔文温度和一千多个大气压的压力，但直到今天还没有计算方法来模拟超声浴中的分子。因此，声化学反应的合理设计是不可能的，这使得这些过程的规划和优化变得复杂。最初，重点放在聚合物上，因为超声浴是一种公认的展开和断裂聚合物链的方法，并且已经描述了可以作为新方法基准的大量实验观察。在项目的后期阶段，还将研究有机声化学中的反应。为了描述超声浴中的分子，使用了分子动力学(MD)和Born-Oppenheimer分子动力学(BUMD)模拟。除了在空泡破裂时暴露在冲击波中的聚合物链的显式经典模拟之外，在项目过程中，还将应用既定的方法来模拟分子在外力以及高温和压力下的情况。例如，在BLOMD模拟中，机械力将通过EFEI(显式包含外力)方法施加，压力将通过X-HCFF(扩展静液压力场)方法施加。通过这些因素的适当组合以及分子的及时传播，可以逼真地模拟超声浴中的化学过程。该项目的目的是正确再现暴露在超声波下的聚合物链中的材料故障点，以及对有机声化学中的反应产物进行准确预测。