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Tribological behavior of polymers simulated by molecular dynamics

机译:分子动力学模拟的聚合物的摩擦学行为

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摘要

Using molecular dynamics to simulate behavior of polymer surfaces during scratch testing, we report the first results of computer simulations of scratch behavior of noncrystals. A previously described procedure for creating realistic polymeric materials on the computer [W. Brostow, A.M. Cunha, and R. Simoes, Mater. Res. Innovat. 7, 19 (2003)] and used until now to simulate mechanical behavior of metals [S. Blonski, W. Brostow, and J. Kubat, Phys. Rev. B 49, 6494 (1994)] and one- and two-phase polymers [W. Brostow, A.M. Cunha, J. Quintanilla, and R. Simoes, Macromol. Theory Simul. 11, 308 (2002); W. Brostow, A.M. Cunha, and R. Simoes, Proc. Ann. Tech. Conf. Soc. Plastics Engrs. 60, 3105 (2002)] was applied. While experiments provide only the macroscopic penetration depth and the recovery (healing) depth, the simulations give the behavior of each macromolecular chain segment at each moment in time. We report results for one-phase polymers and also for systems with varying concentrations of a liquid crystalline (LC) second-phase that acts as a reinforcement. We relate the local structure to scratch resistance and recovery. The orientation of the chemical bonds is a major factor. The presence of a LC phase improves the tribological properties; however, the effect is not as significant as might have been expected.
机译:使用分子动力学来模拟划痕测试期间聚合物表面的行为,我们报告了非晶态划痕行为的计算机模拟的第一结果。在计算机上创建逼真的聚合材料的先前描述的过程[W. Brostow,上午Cunha和R. Simoes,Mater。 Res。创新。 [7,19(2003)],直到现在仍用于模拟金属的机械行为[S. Blonski,W.Brostow和J.Kubat,物理学。 Rev.B 49,6494(1994)]和一相和两相聚合物[W。 Brostow,上午Cunha,J.Quintanilla和R.Simoes,Macromol。理论模拟。 11,308(2002);布罗斯托(W. Brostow),上午Cunha和R. Simoes,Proc。安科技Conf。 Soc。塑料工程师。 60,3105(2002)]。虽然实验仅提供宏观的穿透深度和恢复(修复)深度,但模拟给出了每个时刻每个大分子链段的行为。我们报告了单相聚合物以及具有不同浓度的液晶(LC)第二相(用作增强剂)的系统的结果。我们将局部结构与抗划伤性和恢复性联系起来。化学键的取向是主要因素。 LC相的存在改善了摩擦学性质。但是,效果并不像预期的那样重要。

著录项

  • 来源
    《Journal of Materials Research》 |2004年第3期|p.851-856|共6页
  • 作者单位

    Laboratory of Advanced Polymers and Optimized Materials (LAPOM), Department of Materials Science & Engineering, University of North Texas, Denton, Texas 76203-5310;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 工程材料学;
  • 关键词

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