PMMA Coarse-Grained Molecular Dynamics Models of Different Mapping Centers

ZHOU Ming-yong; JIANG Bin-yan; LU Li-jun; ZHANG Lu

doi:10.3788/OPE.20132106.1537

您当前的位置：

首页 >

文章列表页 >

PMMA Coarse-Grained Molecular Dynamics Models of Different Mapping Centers

更新时间：2020-08-12

- PMMA Coarse-Grained Molecular Dynamics Models of Different Mapping Centers
- Optics and Precision Engineering Vol. 21, Issue 6, Pages: 1537-1544(2013)
- 作者机构：
  
  中南大学机电工程学院高性能复杂制造国家重点实验室2．中南大学航空航天学院3．中南大学土木工程学院
- 作者简介：
- 基金信息：
- DOI：10.3788/OPE.20132106.1537
  CLC： O561;O631.2
- Received：04 January 2013，
  
  Revised：01 March 2013，
  
  Published Online：20 June 2013，
  
  Published：15 June 2013
- 稿件说明：
移动端阅览
周明勇蒋炳炎鲁立君张露. 不同映射中心的PMMA粗粒化分子动力学模型[J]. 光学精密工程, 2013,21(6): 1537-1544

ZHOU Ming-yong JIANG Bin-yan LU Li-jun ZHANG Lu. PMMA Coarse-Grained Molecular Dynamics Models of Different Mapping Centers[J]. Editorial Office of Optics and Precision Engineering, 2013,21(6): 1537-1544
周明勇蒋炳炎鲁立君张露. 不同映射中心的PMMA粗粒化分子动力学模型[J]. 光学精密工程, 2013,21(6): 1537-1544 DOI： 10.3788/OPE.20132106.1537.

ZHOU Ming-yong JIANG Bin-yan LU Li-jun ZHANG Lu. PMMA Coarse-Grained Molecular Dynamics Models of Different Mapping Centers[J]. Editorial Office of Optics and Precision Engineering, 2013,21(6): 1537-1544 DOI： 10.3788/OPE.20132106.1537.

摘要

建立了基于分子动力学的聚合物粗粒化模型

用于从介观尺度分析聚合物在微纳通道内的流动状态。首先，采用Materials Studio软件构建了全同异构的聚甲基丙烯酸甲酯（PMMA）全原子模型，并基于该模型建立了不同映射中心的粗粒化初始模型。对全原子模型进行结构优化和动力学分析，获得了体系的势能统计规律，并采用高斯拟合函数与玻尔兹曼变换方程得到粗粒化力场的初始参数。随后，根据键伸缩势、键弯曲势、非键结势等各项势能的相对强度和相互影响关系，依次迭代并修正力场解析式，获得优化后的粗粒化模型。最后，统计了粗粒化模型中的均方末端距和均方回转半径等静态特性，并与全原子模拟进行对比验证，结果显示二者之间的相对偏差分别为0.68%和6.6%。研究结果表明，映射中心的选取对模型参数有较大影响；优化后的粗粒化模型能很好地吻合全原子模拟下的统计规律，能用于分析和解释纳注射成型中的流动传质问题。

Abstract

Coarse-grained (CG) models based on molecular dynamic were developed to analyze the flowing process of polymer melt in nano-sized channels on a mesoscale. Firstly

atomistic models of amorphous isotactic Polymethyl Methacrylate(PMMA) were built by Materials Studio， and initial CG models of different mapping centers were then developed based on the models mentioned above. After the structure optimization and kinetic analysis of the atomistic models

the statistic law of potential energy of the system was obtained and the initial force field forms were calculated by Gaussian fitting function and Boltzmann inversion method. Then

the formula of force field was iterated and modified according to the relative strength and the relation of bond

angle and nonbonded potentials and an optimized CG model was obtained successively. Finally

the static properties of the CG model

such as mean square end-to-end distance and mean square radius of gyration

were compared to those of atomistic simulation

and obtained relative deviations are 0.68% and 6.6%

respectively. The results demonstrate that the mapping center has impact on the models and the optimized CG model reproduces the atomistic model well. It can be used to analyze and explain the flow and mass transfer behaviors in the nano-injection molding process.

关键词

Keywords

references

TOFTEBERG T R, ANDREASSEN E. Multiscale simulation of injection molding of parts with low aspect ratio microfeatures [J]. International Polymer Processing, 2010,25(1):63.[2]CHOI S J, KIM S K. Multi-scale filling simulation of micro-injection molding process [J]. Journal of Mechanical Science and Technology, 2011,25(1):117-124.[3]XIE L, ZIEGMANN G, JIANG B Y. Numerical simulation method for weld line development in micro injection molding process [J]. Journal of Central South University of Technology, 2009,16(5):774-780.[4]WANG C, XU J J, CHEN H Y, et al.. Mass transport in nanofluidic devices[J]. Science China Chemistry, 2012:1-16.[5]郭洪霞. 高分子粗粒化分子动力学模拟进展[J]. 高分子通报, 2011,(10):154-163.GUO H X. Progress on Goarse-Grained molecular dynamics simulation of polymers [J]. Polymer Bulletin, 2011,(10):154-163. (in Chinese)[6]FARHADIAN N, SHARIATY N M, MALEK K, et al.. Coarse-Grained molecular dynamics simulation of lysozyme protein crystals[J]. Chemical Product and Process Modeling, 2011,6(1):1-21.[7]陈景飞, 郝京诚. 表面活性剂溶液行为的粗粒化模拟[J]. 化学进展, 2012,24(10):1890-1896.CHEN J F, HAO J CH. Coarse-Grained molecular dynamics simulation of surfactants in aqueous solution [J]. Progress in Chemistry, 2012, 24(10):1890-1896. (in Chinese)[8]钟天平. 基于Martini力场架构的响应性聚合物刷的粗粒化分子模拟[D].广州：华南理工大学, 2012.ZHONG T P. Rsponsiveness of polymer brushes: coarse-grained molecular dynamic studies based on martini force field framework [D].Guangzhou: South China University of Technology, 2012. (in Chinese)[9]MILANO G, PLATHE M. Mapping atomistic simulations to mesoscopic models: A systematic coarse-graining procedure for vinyl polymer chains [J]. The Journal of Physical Chemistry B, 2005,109(39):18609-18619.[10]WANG Z L, HE X J. Developing Coarse-Grained force fields for PNIPAM single chain from the atomistic model [C]. The 3rd International Conference on Bioinformatics and Biomedical Engineering，Beijing，P. R. China, ICBBE, 2009: 1-4．[11]PADDING J T, BRIELS W J. Systematic coarse-graining of the dynamics of entangled polymer melts: the road from chemistry to rheology [J]. Journal of Physics: Condensed Matter, 2011,23(23):233101.[12]黄跃飞, 李洪平. 基于AFM的单晶铜薄膜压痕的分子动力学研究[J]. 光学精密工程, 2008,16(11):2072-2075.HUANG Y F, LI H P. Molecular dynamics study of AFM-based nanoindentation of monocrystalline copper film [J]. Opt. Precision Eng., 2008,16(11):2072-2075. (in Chinese)[13]KISARAGI Y. Molecular dynamics simulation of injection of polyethylene fluid in a variable cross-section nano-channel [J]. Chinese Science Bulletin, 2011,56(17):1848-1856..[14]MARRINK S J, RISSELADA H J, YEFIMOV S, et al.. The MARTINI force field: coarse grained model for biomolecular simulations [J]. The Journal of Physical Chemistry B, 2007,111(27):7812-7824.[15]RZEPIELA A J, LOUHIVUORI M, PETER C, et al.. Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites[J]. Physical Chemistry Chemical Physics, 2011,13(22):10437-10448.[16]RAO SH L, LI X J, LIANG H J. Developing coarse-grained force fields for polystyrene with different chain lengths from atomistic simulation [J]. Macromolecular Research, 2007,15(7):610-616.[17]PERLMUTTER J D, DRASLER W J, XIE W, et al.. All-atom and coarse-grained molecular dynamics simulations of a membrane protein stabilizing polymer[J]. Langmuir, 2011,27(17):10523-10537.[18]HERNANDEZ S. Molecular dynamic simulation of thermo-mechanical properties of ultra-thin poly (methyl methacrylate) films [D]. Texas A&M University, 2010.

Views

510

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

Study on interfacial bonding strength during fabrication of micro inertial switch

Reening mechanism of laser shock wave in Al-Cu alloy at liquid nitrogen temperature

Nano-processing performance of optical glass

Molecular Dynamics Simulation of AFM-based Nanoindentation

Related Author

DU Liqun

KONG Dejian

WANG Shuai

CAI Xiaoke

GUO Bingjiang

MENG Xian-kai

ZHOU Jian-zhong

TAN Wen-sheng

Related Institution

State Key Laboratory of High-performance Precision Manufacturing，Dalian University of Technology

Key Laboratory for Micro/Nano Technology and System of Liaoning Province， Dalian University of Technology

School of Mechanical Engineering, Jiangsu University

School of Mechanical and Electrical Engineering, Changzhou College of Information Technology

大连理工大学精密与特种加工教育部重点实验室

AI问答

Address：No.3888 Dong Nanhu Road, Changchun, Jilin, China Postal code：130033
Tel：0431-86176855 Email：gxjmgc@ciomp.ac.cn
Technical support is provided by Beijing Founder electronics co., LTD 吉ICP备11002662号-17 京公网安备11010802024621
It is recommended to read the content of this site in Chrome&IE9+. Please switch to extreme mode in browser 360.
Cookies We use cookies to help provide and enhance our service and tailor content. By continuing, you agree to the use of cookies.

⁰