Effect of the interaction anisotropy of the nanoparticle surface on the glass transition temperature of polymer nanocomposites

IF 4.1 2区化学 Q2 POLYMER SCIENCE

Polymer Pub Date : 2025-03-05 DOI:10.1016/j.polymer.2025.128188

Taisei Ueda , Yusei Kobayashi , Takahiro Ikeda , Masashi Yamakawa

{"title":"Effect of the interaction anisotropy of the nanoparticle surface on the glass transition temperature of polymer nanocomposites","authors":"Taisei Ueda , Yusei Kobayashi , Takahiro Ikeda , Masashi Yamakawa","doi":"10.1016/j.polymer.2025.128188","DOIUrl":null,"url":null,"abstract":"<div><div>The glass transition temperature, <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>, is one of the most significant factors by which the system is characterized because most of the properties of polymer nanocomposites (PNCs) vary considerably below and above the <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span> of PNCs. We performed molecular dynamics simulations on PNCs filled with diblock or triblock Janus nanoparticles (JNPs) to investigate the effect of the interaction anisotropy of the NP surface on <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span> by comparing with the results of the case of homogeneous nanoparticles (HNPs) with the same averaged polymer-NP coupling strength over the NP surface. The results revealed that the <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span> can be shifted to lower values by introducing anisotropy in the surface interactions, in contrast to NPs with isotropic interactions. Moreover, we investigated the contribution of diffusion coefficients of polymer to the <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>. Adding diblock JNPs (DJNPs) enhanced diffusion of polymers when compared with adding HNPs, thereby lowering the <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>. Comparing the diblock and triblock JNP (TJNP) cases, we found that the polymer diffusion of TJNP cases is slower than that of DJNP cases because the TJNPs can make indirect contact <span><math><mrow><mi>v</mi><mi>i</mi><mi>a</mi></mrow></math></span> the polymer chains around the entire NP surface.</div></div>","PeriodicalId":405,"journal":{"name":"Polymer","volume":"324 ","pages":"Article 128188"},"PeriodicalIF":4.1000,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Polymer","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0032386125001740","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"POLYMER SCIENCE","Score":null,"Total":0}

引用次数: 0

Abstract

The glass transition temperature,

T_{g}

, is one of the most significant factors by which the system is characterized because most of the properties of polymer nanocomposites (PNCs) vary considerably below and above the

T_{g}

of PNCs. We performed molecular dynamics simulations on PNCs filled with diblock or triblock Janus nanoparticles (JNPs) to investigate the effect of the interaction anisotropy of the NP surface on

T_{g}

by comparing with the results of the case of homogeneous nanoparticles (HNPs) with the same averaged polymer-NP coupling strength over the NP surface. The results revealed that the

T_{g}

can be shifted to lower values by introducing anisotropy in the surface interactions, in contrast to NPs with isotropic interactions. Moreover, we investigated the contribution of diffusion coefficients of polymer to the

T_{g}

. Adding diblock JNPs (DJNPs) enhanced diffusion of polymers when compared with adding HNPs, thereby lowering the

T_{g}

. Comparing the diblock and triblock JNP (TJNP) cases, we found that the polymer diffusion of TJNP cases is slower than that of DJNP cases because the TJNPs can make indirect contact

v i a

the polymer chains around the entire NP surface.

Abstract Image

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

来源期刊

Polymer 化学-高分子科学

CiteScore

7.90

自引率

8.70%

发文量

959

审稿时长

32 days

期刊介绍： Polymer is an interdisciplinary journal dedicated to publishing innovative and significant advances in Polymer Physics, Chemistry and Technology. We welcome submissions on polymer hybrids, nanocomposites, characterisation and self-assembly. Polymer also publishes work on the technological application of polymers in energy and optoelectronics. The main scope is covered but not limited to the following core areas: Polymer Materials Nanocomposites and hybrid nanomaterials Polymer blends, films, fibres, networks and porous materials Physical Characterization Characterisation, modelling and simulation* of molecular and materials properties in bulk, solution, and thin films Polymer Engineering Advanced multiscale processing methods Polymer Synthesis, Modification and Self-assembly Including designer polymer architectures, mechanisms and kinetics, and supramolecular polymerization Technological Applications Polymers for energy generation and storage Polymer membranes for separation technology Polymers for opto- and microelectronics.