研究者詳細 - 増渕　雄一

論文 - 増渕　雄一

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Primitive Chain Network Simulations for Shear Rheology of Poly(propylene carbonate) Melts 査読有り国際誌 Open Access

Masubuchi Yuichi, Yang Lixin, Uneyama Takashi, Doi Yuya

Nihon Reoroji Gakkaishi 50 巻 ( 4 ) 頁： 305 - 312 2022年9月

担当区分：筆頭著者,　責任著者記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：The Society of Rheology, Japan

Although chemistry dependence in the non-linear rheology of polymers has been rather established for uniaxial elongations, it has not been frequently discussed for fast shear. In this study, to see the effect of orientation-dependent monomeric friction on the shear rheology, we conducted primitive chain network simulations for a few poly(propylene carbonate) melts, for which we have determined the friction model from the uniaxial data recently [Yang et al., Nihon Reoroji Gakkaishi, 50, 127–135 (2022)]. The simulation qualitatively reproduced typical non-linear behaviors, such as shear thinning and stress overshoot, under fast shears. The agreement with experimental data became better when the friction was varied according to the segment orientation. In particular, the shear rate dependence of the peak position for the stress overshoot (i.e., the peak stress and the strain at the peak) was better reproduced. This result implies that chemistry-dependent friction may probably be discussed from the stress overshoot under high shear.

DOI： 10.1678/rheology.50.305

Open Access

Brownian simulations for tetra-gel-type phantom networks composed of prepolymers with bidisperse arm length 招待有り査読有り国際誌

Masubuchi Yuichi, Yamazaki Ryohei, Doi Yuya, Uneyama Takashi, Sakumichi Naoyuki, Sakai Takamasa

SOFT MATTER 18 巻 ( 25 ) 頁： 4715 - 4724 2022年6月

担当区分：筆頭著者,　責任著者記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Soft Matter

We studied the effect of arm length contrast of prepolymers on the mechanical properties of tetra-branched networks via Brownian dynamics simulations. We employed a bead-spring model without the excluded volume interactions, and we did not consider the solvent explicitly. Each examined 4-arm star branch prepolymer has uneven arm lengths to attain two-against-two (2a2) or one-against-three (1a3) configurations. The arm length contrast was varied from 38-2 to 20-20 for 2a2, and from 5-25 to 65-5 for 1a3, with the fixed total bead number of 81, including the single bead located at the branch point for prepolymers. We distributed 400 molecules in the simulation box with periodic boundary conditions, and the bead number density was fixed at 4. We created polymer networks by cross-end-coupling of equilibrated tetra-branched prepolymers. To mimic the experiments of tetra gels, we discriminated the molecules into two types and allowed the reaction only between different types of molecules at their end beads. The final conversion ratio was more than 99%, at which unreacted dangling ends are negligible. We found that the fraction of double linkage, in which two of the four arms connect a pair of branch points, increases from 3% to 15% by increasing the arm length contrast. We stretched the resultant tetra-type networks to obtain the ratio of mechanically effective strands. We found that the ratio is 96% for the monodisperse system, decreasing to 90% for high arm length contrast. We introduced bond scission according to the bond stretching to observe the network fracture under sufficiently slow elongation. The fracture behavior was not correlated with the fraction of double linkage because the scission occurs at single linkages.

DOI： 10.1039/d2sm00488g

Web of Science

Scopus

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Effects of Slip-Spring Parameters and Rouse Bead Density on Polymer Dynamics in Multichain Slip-Spring Simulations 招待有り査読有り国際誌

Masubuchi Yuichi, Doi Yuya, Uneyama Takashi

JOURNAL OF PHYSICAL CHEMISTRY B 126 巻 ( 15 ) 頁： 2930 - 2941 2022年4月

担当区分：筆頭著者,　責任著者記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Journal of Physical Chemistry B

The multichain slip-spring (MCSS) model is one of the coarse-grained models of polymers developed in the niche between bead-spring models and tube type descriptions. In this model, polymers are represented by Rouse chains connected by virtual springs that temporally connect the chains, hop along the chain, and are constructed and annihilated at the chain ends. Earlier studies have shown that MCSS simulations can nicely reproduce entangled and unentangled polymer dynamics. However, the model parameters have been chosen arbitrarily, and their effects have not been reported. In this study, for the first time, we systematically investigated the effects of model parameters: fugacity of virtual springs, its intensity, and the Rouse bead density. We validated the employed simulation code by confirming that the statistics of the system follow the theoretical setup. Namely, the virtual spring density is correctly controlled, and polymer chains exhibit ideal chain statistics irrespective of the chosen parameter values. For diffusion and linear viscoelasticity, simulation results obtained for different parameters can be superposed with each other by conversion factors for the bead number per chain and units of length, time, and modulus. These conversion factors follow scaling laws concerning the number of Rouse segments between two consecutive anchoring points of virtual springs along the polymer chain. Besides, diffusion and viscoelasticity excellently agree with literature data for the standard bead-spring simulation. These results imply that the coarse-graining level for the MCSS model can be arbitrarily chosen and controlled by model parameters.

DOI： 10.1021/acs.jpcb.2c00697

Analysis of Elongational Viscosity of Entangled Poly (Propylene Carbonate) Melts by Primitive Chain Network Simulations 招待有り査読有り国際誌 Open Access

Masubuchi Y., Yang L., Uneyama T., Doi Y.

Polymers 14 巻 ( 4 ) 頁： 741-1 - 741-15 2022年2月

担当区分：筆頭著者,　責任著者記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Polymers

It has been established that the elongational rheology of polymers depends on their chemistry. However, the analysis of experimental data has been reported for only a few polymers. In this study, we analyzed the elongational viscosity of poly (propylene carbonate) (PPC) melts in terms of monomeric friction via primitive chain network simulations. By incorporating a small polydispersity of materials, the linear viscoelastic response was semi-quantitatively reproduced. Owing to this agreement, we determined units of time and modulus to carry out elongational simulations. The simulation with constant monomeric friction overestimated elongational viscosity, whereas it nicely captured the experimental data if friction decreased with increasing segment orientation. To see the effect of chemistry, we also conducted the simulation for a polystyrene (PS) melt, which has a similar entanglement number per chain and a polydispersity index. The results imply that PPC and PS behave similarly in terms of the reduction of friction under fast deformations.

DOI： 10.3390/polym14040741

Open Access

Scopus

Nonlinear Shear and Elongational Rheology of Poly(propylene carbonate) 査読有り国際誌 Open Access

Yang L., Uneyama T., Masubuchi Y., Doi Y.

Nihon Reoroji Gakkaishi 50 巻 ( 1 ) 頁： 127 - 135 2022年

記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Nihon Reoroji Gakkaishi

Nonlinear shear and elongational rheology of entangled poly(propylene carbonate) (PPC) melts having different molecular weights with relatively narrow molecular weight distribution are examined. In shear measurements, the PPCs exhibit a typical shear thinning behavior with stress overshoot at high shear rates. In the shear rate dependence of the steadystate viscosity, the PPCs do not violate the empirical Cox-Merz rule, which is known to be valid for many other entangled polymer melts. In uniaxial elongational measurements, the viscosity growth functions of the PPCs show a weak deviation from the linear viscoelastic (LVE) envelope to the higher side at the high Weissenberg number Wid (= ͘ετd, where ͘ε is the elongation rate and τd is the characteristic disengagement time). The steady-state viscosity of the PPCs shows an elongational thinning as a function of ͘ε −0.5 within an error. These results are similar to some other polymer melts such as polystyrene (PS). In addition, the normalized elongational viscosity growth functions of PPC and PS with a similar entanglement number Z, are compared. The PPC exhibits a similar viscosity growth curve to the PS at the same Wid. This result suggests that the degree of the monomeric friction reduction originated from the stretch/orientation of PPC under fast elongational flow might occur at the same level as PS.

DOI： 10.1678/rheology.50.127

Open Access

Scopus

Rheological properties of linear and short-chain branched polyethylene with nearly monodispersed molecular weight distribution 査読有り国際誌

Kida T., Doi Y., Tanaka R., Uneyama T., Shiono T., Masubuchi Y.

Rheologica Acta 60 巻 ( 9 ) 頁： 511 - 519 2021年7月

担当区分：最終著者記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Rheologica Acta

We synthesized model polyethylene (PE) samples with nearly monodispersed molecular weight distribution and different fractions of short-chain branches to investigate the influences of the branch structure on the rheological properties. The activation energy of the flow process showed linear relations with the weight fractions of comonomer and the short-chain branch. These results suggest that the friction of the chain motion is dominated by the amount of the short-chain branch. The zero-shear viscosity showed a power law to Mw with an exponent of about 3.3 for all linear and branched PEs. The branched PEs showed large entanglement molecular weights compared with the linear PEs because the introduction of the short-chain branches results in the increase of the average molecular weight per backbone unit. Moreover, the introduction of the short-chain branches has no influence on the strain-hardening under an extensional elongation process, indicating that the short-chain branches only affect the friction.

DOI： 10.1007/s00397-021-01286-0

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その他リンク： https://link.springer.com/article/10.1007/s00397-021-01286-0/fulltext.html

Wall slip in primitive chain network simulations of shear startup of entangled polymers and its effect on the shear stress undershoot 査読有り国際共著国際誌 Open Access

Yuichi Masubuchi, Dimitris Vlassopoulos, Giovanni Ianniruberto, Giuseppe Marrucci

Journal of Rheology 65 巻 ( 2 ) 頁： 213 - 223 2021年3月

Quantitative bridging between full-atomistic and bead-spring models for polybutadiene and poly(butadiene-styrene) copolymers 査読有り国際誌

Akinori Baba, Yuichi Masubuchi

Journal of Chemical Physics 154 巻 ( 4 ) 頁： 044901-1 - 044901-14 2021年1月

DNA-Chitosan Hydrogels: Formation, Properties, and Functionalization with Catalytic Nanoparticles 査読有り国際共著国際誌

Kohki Morikawa, Yuichi Masubuchi, Yury Shchipunov, Anatoly Zinchenko

ACS Applied Bio Materials 4 巻頁： 1823 - 1832 2021年

Plateau Moduli of Several Single-Chain Slip-Link and Slip-Spring Models 査読有り国際誌 Open Access

Takashi Uneyama, Yuichi Masubuchi

Macromolecules 54 巻 ( 3 ) 頁： 1338 - 1353 2021年

Radial Distribution Functions of Entanglements in Primitive Chain Network Simulations 査読有り国際誌 Open Access

Masubuchi Yuichi, Kida Takumitsu, Doi Yuya, Uneyama Takashi

NIHON REOROJI GAKKAISHI 49 巻 ( 5 ) 頁： 337 - 345 2021年

担当区分：筆頭著者,　責任著者記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Nihon Reoroji Gakkaishi

Although the entanglement network among polymers has been widely investigated, the spatial distribution of entanglement nodes has been rarely discussed. In this study, we obtained the radial distribution functions (RDFs) for the entanglement nodes from the snapshots of multi-chain slip-link simulations. The model employed in this study is the primitive chain network (PCN) model, which has been validated to reproduce the entangled polymer dynamics semi-quantitatively. The statistics of captured entanglement networks were compared to those reported for the primitive path network extracted by the CReTA procedure from the full-atomistic molecular model of a polyethylene melt. In the range of distance longer than the average strand length, the network structure from PCN does not show any structural correlation, and the intra-chain correlation is close to that for Gaussian chains with non-interacting slip-links. These features are consistent with the CReTA network and the conventional assumptions made for single-chain models. Meanwhile, in the short-range, the structural correlation in PCN is much weaker than that in CReTA. This discrepancy is because the short-range structure in PCN is realized as a result of imposed fluctuations, whereas it is determined by the minimization of the primitive path in CReTA.

DOI： 10.1678/rheology.49.337

Open Access

Web of Science

Scopus

Elasticity of Randomly Cross-Linked Networks in Primitive Chain Network Simulations 査読有り国際誌 Open Access

Masubuchi Y.

Nihon Reoroji Gakkaishi 49 巻 ( 2 ) 頁： 73 - 78 2021年

担当区分：筆頭著者,　最終著者,　責任著者記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Nihon Reoroji Gakkaishi

Primitive chain network simulations for randomly cross-linked slip-link networks were performed. For the percolated networks, the stress-strain relationship was compared to the theories by Ball et al. [Polymer, 22, 1010 (1981)] and Rubinstein and Panyukov [Macromolecules, 35, 6670 (2002)]. The simulation results are reasonably reproduced by both theories when the contributions from cross-links and slip-links are determined irrespective of the network structure. The fraction of slip-links contained in the network thus obtained is model dependent, and it does not coincide with the number of active slip-links in the actual networks. This discrepancy between the theories and the simulation results is due to the network inhomogeneity.

DOI： 10.1678/rheology.49.73

Open Access

Scopus

CiNii Research

Linear Rheological Properties of Poly(Propylene Carbonate) with Different Molecular Weights 査読有り国際誌 Open Access

Yang Lixin, Uneyama Takashi, Masubuchi Yuichi, Doi Yuya

Nihon Reoroji Gakkaishi 49 巻 ( 4 ) 頁： 267 - 274 2021年

記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：一般社団法人日本レオロジー学会

The linear viscoelastic properties of poly(propylene carbonate) (PPC) melts having different molecular weights and narrow molecular weight distributions were studied. Some linear viscoelasticity parameters, including the plateau modulus and zero shear viscosity of PPC, were evaluated. The entanglement molecular weight of PPC was estimated to be 5.9 kg/mol, which is considerably lower than that previously reported for PPC with a broad molecular weight distribution.

DOI： 10.1678/rheology.49.267

Open Access

CiNii Research

Primitive Chain Network Simulations of Entangled Melts of Symmetric and Asymmetric Star Polymers in Uniaxial Elongational Flows 査読有り国際共著国際誌 Open Access

Masubuchi Y., Ianniruberto G., Marrucci G.

Nihon Reoroji Gakkaishi 49 巻 ( 3 ) 頁： 171 - 178 2021年

担当区分：筆頭著者,　責任著者記述言語：英語掲載種別：研究論文（学術雑誌）出版者・発行元：Nihon Reoroji Gakkaishi

Ianniruberto and Marrucci [Macromolecules, 46, 267-275, 2013] developed a theory whereby entangled branched polymers behave like linear ones in fast elongational flows. In order to test such prediction, Huang et al [Macromolecules, 49, 6694-6699, 2016] performed elongational measurements on star polymer melts, indeed revealing that, in fast flows, the elongational viscosity is insensitive to the molecular structure, provided the molecular weight of the "backbone" (spanning the largest end-to-end distance of the molecule) is the same. Inspired by these studies, we here report on results obtained with multi-chain sliplink simulations for symmetric and asymmetric star polymer melts, as well as calculations of the Rouse time of the examined branched structures (not previously determined by Ianniruberto and Marrucci). The simulations semi-quantitatively reproduce the experimental data if the Kuhn-segment orientation-induced reduction of friction (SORF) is accounted for. The observed insensitivity of the nonlinear elongational viscosity to the molecular structure for the same span molar mass may be due to several factors. In the symmetric case, the calculated Rouse time of the star marginally differs from that of the linear molecule, so that possible differences in the observed stress fall within the experimental uncertainty. Secondly, it is possible that flow-induced formation of hooked star pairs (or even larger aggregates) makes the effective Rouse time of the aggregate even closer to that of the linear polymer because the friction center moves towards the branchpoint of the star molecule. In the asymmetric case, it is shown that the stress contributed by the short arms is negligible with respect to that of the long ones. However, such stress reduction is balanced by a dilution effect whereby the unstretched arms reduce SORF as they decrease the Kuhn-segment order parameter of the system. As a result of that dilution, the stress contributed by the backbone is larger. The two effects compensate one another, so that the overall stress is virtually the same of the other architectures.

DOI： 10.1678/rheology.49.171

Open Access

Scopus

CiNii Research

Complex Network Representation of the Structure-Mechanical Property Relationships in Elastomers with Heterogeneous Connectivity 査読有り国際誌 Open Access

Yoshifumi Amamoto, Ken Kojio, Atsushi Takahara, Yuichi Masubuchi, TakaakiOhnishi

Patterns 1 巻 ( 8 ) 頁： 100135-1 - 100135-9 2020年11月