• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Polymers >Simulating Controlled Radical Polymerizations with mcPolymer—A Monte Carlo Approach
【24h】

Simulating Controlled Radical Polymerizations with mcPolymer—A Monte Carlo Approach

机译：用mcPolymer模拟受控自由基聚合—蒙特卡洛方法

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Utilizing model calculations may lead to a better understanding of the complex kinetics of the controlled radical polymerization. We developed a universal simulation tool (mcPolymer), which is based on the widely used Monte Carlo simulation technique. This article focuses on the software architecture of the program, including its data management and optimization approaches. We were able to simulate polymer chains as individual objects, allowing us to gain more detailed microstructural information of the polymeric products. For all given examples of controlled radical polymerization (nitroxide mediated radical polymerization (NMRP) homo- and copolymerization, atom transfer radical polymerization (ATRP), reversible addition fragmentation chain transfer polymerization (RAFT)), we present detailed performance analyses demonstrating the influence of the system size, concentrations of reactants, and the peculiarities of data. Different possibilities were exemplarily illustrated for finding an adequate balance between precision, memory consumption, and computation time of the simulation. Due to its flexible software architecture, the application of mcPolymer is not limited to the controlled radical polymerization, but can be adjusted in a straightforward manner to further polymerization models.
机译：利用模型计算可以更好地理解受控自由基聚合的复杂动力学。我们基于广泛使用的蒙特卡洛模拟技术开发了通用模拟工具（mcPolymer）。本文重点介绍程序的软件体系结构，包括其数据管理和优化方法。我们能够将聚合物链模拟为单个对象，从而使我们可以获得聚合物产品的更详细的微观结构信息。对于受控自由基聚合（硝基氧化物介导的自由基聚合（NMRP）均聚和共聚，原子转移自由基聚合（ATRP），可逆加成断裂链转移聚合（RAFT））的所有给定示例，我们提供了详细的性能分析，证明了系统大小，反应物浓度和数据的特殊性。示例性地示出了不同的可能性，以在仿真的精度，存储器消耗和计算时间之间找到适当的平衡。由于其灵活的软件体系结构，mcPolymer的应用不限于受控的自由基聚合，而是可以直接调整为进一步的聚合模型。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号