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Step-growth or condensation polymerization is a stepwise reaction of bi or multifunctional monomers to form long-chain polymers. As all the monomers are reactive, most of the monomers are consumed at the early stages of the reaction to form small chains of reactive oligomers, which then combine to form long polymer chains in the late stages. Hence, the reaction has to proceed for a long time to achieve high molecular weight polymers.
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在CP2K程序包简化了简单.

Marcella Iannuzzi1, Jan Wilhelm2, Frederick Stein3

  • 1Department of Chemistry, University of Zurich, CH-8057 Zürich, Switzerland.

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概括
此摘要是机器生成的。

CP2K是一款用于原子模拟的开源软件包. 本综述侧重于其在使用量子和经典方法的各种系统中对静态和动态性质的实际应用.

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科学领域:

  • 计算化学和材料科学.
  • 原子模拟和分子建模.

背景情况:

  • CP2K是一个多功能开源软件包.
  • 它处理各种系统的模拟,从气相分子到软物质.
  • 它使用量子力学和经典方法计算静态和动态属性.

研究的目的:

  • 突出CP2K软件包的实际使用和应用.
  • 展示其在模拟各种原子系统方面的能力.
  • 为计算静态和动态属性的应用提供见解.

主要方法:

  • 使用量子力学和经典模拟方法.
  • 专注于CP2K的实际应用和使用.
  • 根据需要引入理论概念以提高清晰度.

主要成果:

  • 证明了CP2K在各种系统中的多功能性.
  • 突出其在计算静态和动态属性的能力.
  • 提供了CP2K应用程序的实用概述.

结论:

  • CP2K 是用于原子模拟的强大工具.
  • 它的实际应用涵盖了各种科学领域.
  • 该评论强调了CP2K的实践使用和现实世界问题解决.