A Simple and Effective Boundary Model in Nonequilibrium Molecular Dynamics Method

来源 :Chinese Journal of Polymer Science | 被引量 : 0次 | 上传用户:edison_young
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
We propose a simple and effective boundary model in a nonequilibrium molecular dynamics(NEMD) simulation to study the out-of-equilibrium dynamics of polymer fluids. The present boundary model can effectively weaken the depletion effect and the slip effect near the boundary, and remove the unwanted heat instantly. The validity of the boundary model is checked by investigating the flow behavior of dilute polymer solution driven by an external force. Reasonable density distributions of both polymer and solvent particles, velocity profiles of the solvent and temperature profiles of the system are obtained. Furthermore, the studied polymer chain shows a cross-streaming migration towards center of the tube,which is consistent with that predicted in previous literatures. These numerical results give powerful evidences for the validity of the present boundary model. Besides, the boundary model can also be used in other flows in addition to the Poiseuille flow. We propose a simple and effective boundary model in a nonequilibrium molecular dynamics (NEMD) simulation to study the out-of-equilibrium dynamics of polymer fluids. The present boundary model can effectively weaken the depletion effect and the slip effect near the boundary, and remove the unwanted heat instantly. The validity of the boundary model is checked by investigating the flow behavior of dilute polymer solution driven by an external force. Reasonable density distributions of both polymer and solvent particles, velocity profiles of the solvent and temperature profiles of the system are obtained. The studied polymer chain shows a cross-streaming migration towards center of the tube, which is consistent with that predicted in previous literatures. These numerical results give powerful evidences for the validity of the present boundary model. can also be used in other flows in addition to the Poiseuille flow.
其他文献
Ammonia borane is widely used in most areas including fuel cell applications.The present paper describes electrochemical behavior of ammonia borane in alkaline
欢迎订阅欢迎投稿《核化学与放射化学》,1979年创刊,由中国核学会核化学与放射化学分会主办,是原子能技术类核心期刊。本刊的宗旨是为核化学与放射化学科学技术领域提供一个
本文从传统旅游与生态旅游的定义、内涵、特点、目的、条件、受益者、计划、调控与经营管理、对经济、环境和社会的影响这几个方面较为详细地阐述了两者的不同之处,以求全面
Several mesoporous silicas with different morphologies were controllably prepared by sol-gel method with adjustable ratio of dual template,and they were further
特发性炎症性肌病是一组罕见的以肌肉炎症病变为特征的自身免疫性疾病。儿童期最常见类型是皮肌炎。虽然已有多个诊断标准被提出,但皮肌炎的诊断仍是基于特征性临床表现和实
9月3日,开学第一天,福州两辆符合标准的安全校车在指定的时间内依次往返于该市晋安区红光苑小学操场及市区指定地点。红光苑小学负责人称,这是他们学校新购置的两辆专用 On
在美国的华人可以分为 4部分 :( 1 )集中在唐人街的华人 ;( 2 )在夏威夷的华人 ;( 3)学者与专业人员 ;( 4 )暂居美国的华人。图书馆和信息领域的华人属于学者和专业人员 ,他
文章分析了水利工程施工中存在的安全隐患,并提出了具体的解决办法。 The paper analyzes the potential safety problems in the construction of water conservancy proje
★1月9日,中国石油天然气集团公司表示,2011年中石油海外油气作业产量当量超过1亿吨、权益产量达到5170万吨,相当于在海外建成一个大庆油田。至此,中石油海外油气国际业务已
Objective: To explore the characteristics of closed abdominal injury in pregnancy women and its treatment.Methods: The clinical data of 37 pregnancy patients wi