• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文会议>International Conference on Deformation, Yield and Fracture of Polymers; 20000410-20040413; Cambridge; GB >MOLECULAR SIMULATIONS OF ELASTOMERIC NETWORKS
【24h】

MOLECULAR SIMULATIONS OF ELASTOMERIC NETWORKS

机译：弹性网络的分子模拟

获取原文
获取原文并翻译 | 示例
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

In this work a specialized molecular simulation code has been used to provide details of the micromechanisms responsible for the observed macroscopic behavior of elastomeric materials. In the simulations the polymer microstructure was modeled as a collection of unified atoms interacting by two-body potentials of bonded and non-bonded type. The evolution of representative volume elements with applied uniaxial deformation was studied with a specialized molecular dynamics (MD) simulation technique. A number of interesting observations are directly obtained from the simulations, for example, a very strong correlation between the average bond angle and the stresses in the system is demonstrated. It is also shown that applying a true strain of +-0.7 only causes a change of the average bond angle of about -+5° and a change of the average chain angle of about -+20°. Computed individual chain angles and lengths are compared to the Gaussian statistical model which assumes affine deformation of all chains; results compare favorably at the moderate stretch levels examined. The evolution in average chain angle and length with deformation are found to compare favorably with the 8-chain model (which does not assume affine deformation of all chains). The evolution of stress with strain is decomposed into bonded and non-bonded contributions. The lateral stress is found to increase with strain due to the bonded contribution since the chains rotate toward the principal stretch axis; however, this increase is balanced by a corresponding decrease in the non-bonded contribution. The applied axial stress is thus observed to arise from non-bonded contributions for this case of uniaxial compression. In conclusion, molecular simulations of the type presented in this work appear to be an interesting complement to traditional experiments when developing constitutive equations.
机译：在这项工作中，专门的分子模拟代码已用于提供负责观察到的弹性体材料宏观行为的微观机制的详细信息。在模拟中，将聚合物的微观结构建模为通过键合型和非键合型两体电势相互作用的统一原子的集合。使用专门的分子动力学（MD）模拟技术研究了具有应用单轴变形的代表性体积元素的演化。从模拟中可以直接获得许多有趣的观察结果，例如，证明了平均粘结角与系统应力之间的非常强的相关性。还显示出施加+ -0.7的真实应变仅引起约-+ 5°的平均结合角的变化和约-+ 20°的平均链角的变化。将计算出的各个链条角度和长度与假定所有链条的仿射变形的高斯统计模型进行比较；在中度拉伸水平下，结果令人满意。发现平均链角和长度随变形的变化与8链模型（它不假设所有链都仿射变形）具有可比性。应力随应变的演变分解为键和非键的贡献。由于链条朝主拉伸轴旋转，因此，由于结合作用，侧向应力随应变而增加；但是，这种增加是通过相应的非担保捐款减少来平衡的。因此，在这种单轴压缩情况下，观察到施加的轴向应力是由非粘结作用引起的。总之，在开发本构方程时，这项工作中提出的分子模拟似乎是对传统实验的有趣补充。

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