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相关概念视频

Principle of Virtual Work: Problem Solving01:13

Principle of Virtual Work: Problem Solving

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The principle of virtual work is an essential concept in the field of mechanics and engineering. This is used to solve problems related to the equilibrium of a structure or system. It is based on the assumption that if a system is in equilibrium, the work done by all the forces during a virtual displacement is zero. This principle is applied by considering virtual displacements of the system and the corresponding work done by internal and external forces.
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Molecular Weight of Step-Growth Polymers01:08

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Step growth polymerization involves bi or multifunctional monomers. Bifunctional monomers react to form linear step growth polymers, whereas multifunctional monomers react to form non-linear or branched polymers.
As the step-growth polymerization involves step-wise condensation of monomers, the molecular weight also builds up eventually. Consequently, high molecular weight polymers are obtained at the late stages of the polymerization, where 99% of monomers have been consumed.
The extent of the...
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For a chemical reaction (the system) carried out at constant pressure – with the only work done caused by expansion or contraction – the enthalpy of reaction (also called the heat of reaction, ΔHrxn) is equal to the heat exchanged with the surroundings (qp).
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Chemical reactions often occur in a stepwise fashion involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs. Each of the steps in a reaction mechanism is called an elementary reaction. These...
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Yield Criteria for Ductile Materials under Plane Stress01:25

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In designing structural elements and machine parts using ductile materials, it is crucial to ensure that these components withstand applied stresses without yielding. Yielding is initially determined through a tensile test, which evaluates the material's response to uniaxial stress. However, tensile stress is insufficient when components face biaxial or plane stress conditions This condition requires advanced criteria to predict failure.
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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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一个python工作流定义用于计算材料设计.

Jan Janssen1, Janine George2,3, Julian Geiger4

  • 1Max Planck Institute for Sustainable Materials 40237 Düsseldorf Germany janssen@mpi-susmat.de.

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概括
此摘要是机器生成的。

一个新的Python工作流定义 (PWD) 格式增强了计算材料科学工作流程的互操作性和可重复性. 这种标准化交换格式允许AiiDA,工作流和pyiron之间无共享,促进FAIR数据原则.

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科学领域:

  • 计算材料科学科学 计算材料科学
  • 科学工作流管理科学工作流管理
  • 软件互操作性 软件互操作性

背景情况:

  • 计算材料科学中的各种工作流格式阻碍了互操作性和可重现性.
  • 现有的基于Python的工作流管理系统 (WfMS),如AiiDA,jobflow和pyiron,在以图形形式表示工作流方面具有结构上的相似性.
  • 需要一个标准化的交换格式,以促进无的工作流共享和执行在不同的WfMS是关键的.

研究的目的:

  • 引入Python工作流定义 (PWD) 作为一种新的工作流交换格式.
  • 为了促进基于Python的WfMS (AiiDA,工作流,pyiron) 之间的互操作性和可重复性.
  • 在计算材料科学中推广可查找,可访问,可互操作,可重复使用 (FAIR) 工作流程的原则.

主要方法:

  • 开发了包含三个组件的Python工作流定义 (PWD):对依赖关系的conda环境,对工作流函数的Python模块,以及一个以JSON格式的工作流图.
  • 在最初的PWD版本中,实现了基于定向环形图 (DAG) 的工作流程的支持.
  • 创建了一个PWD Python库,可以在AiiDA,工作流和pyiron之间导出和导入工作流.

主要成果:

  • 通过使用PWD格式成功展示了AiiDA,工作流和pyiron之间基于DAG的工作流的出口和进口.
  • PWD有助于调整输入参数,并在进口后分配计算资源.
  • PWD Python 库有效地弥合了工作流交换所指定的 WfMS 之间的差距.

结论:

  • Python 工作流定义 (PWD) 提供了一个标准化解决方案,用于在不同基于 Python 的 WfMS 上共享工作流.
  • 在计算材料科学中,PWD显著提高了工作流的互操作性和可重复性,与FAIR数据原则保持一致.
  • 通过其模块化设计和图书馆支持,PWD框架准备通过简化工作流管理和执行来简化计算材料科学研究.