Structure of adsorbed linear and cyclic block copolymers: A computer simulation study

被引：4

作者：

Kuriata, Aleksander ^{[1
]}

Sikorski, Andrzej ^{[1
]}

机构：

[1] Univ Warsaw, Fac Chem, Pasteura 1, PL-02093 Warsaw, Poland

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2023年 / 379卷

关键词：

Cyclic polymers; Monte Carlo method; Multiblock copolymers; Off-lattice models; MONTE-CARLO-SIMULATION; RING POLYMERS; MOLECULAR-DYNAMICS; CHAINS; ADSORPTION; LATTICE; SIZE; TOPOLOGY; SURFACES; SOLVENTS;

D O I：

10.1016/j.molliq.2023.121664

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A study of the adsorption of linear and cyclic mutiblock copolymers on a planar surface was performed using extensive computer simulations. A coarse-grained off-lattice model was designed and polymer chains were modeled as sequences of beads forming solvophilic and solvophobic blocks. A Monte Carlo simulation algorithm employing the Replica Exchange technique was used to determine properties of the model chains. The structure of collapsed and adsorbed chains was determined. The increase of the surface attraction and the number of blocks shifted the transition towards lower temperatures. It was also shown that the influence of the macromolecular architecture and the number of blocks in chains on polymer size is weak. (c) 2023 Elsevier B.V. All rights reserved.

引用

页数：10

共 50 条

[31] Displacement of adsorbed functionalized polystyrene-block-butadiene copolymers by small molecules [J].

Siqueira, DF ;

Stamm, M .

COLLOID AND POLYMER SCIENCE, 1996, 274 (06) :588-591

[32] The structure of percolated polymer systems: a computer simulation study [J].

Andrzej Sikorski ;

Piotr Polanowski ;

Piotr Adamczyk ;

Szymon Żerko .

Journal of Molecular Modeling , 2011, 17 :2209-2215

[33] Simulation study on the conformational properties of an adsorbed polymer on a nanoparticle [J].

Chao-Yang Li ;

Meng-Bo Luo ;

Hong Li ;

Wei-Ping Cao .

Colloid and Polymer Science, 2017, 295 :2251-2260

[34] Computer simulation of proteins: thermodynamics and structure prediction [J].

Meinke, J. H. ;

Mohanty, S. ;

Nadler, W. ;

Zimmermann, O. ;

Hansmann, U. H. E. .

EUROPEAN PHYSICAL JOURNAL D, 2009, 51 (01) :33-40

[35] Self-Assembly Behavior of Thermoresponsive Bis-Solvophilic Linear Block Terpolymers: A Simulation Study [J].

Moultos, Othonas ;

Gergidis, Leonidas N. ;

Vlahos, Costas .

MACROMOLECULES, 2012, 45 (05) :2570-2579

[36] Structure and dynamics of water adsorbed on the lignite surface: Molecular dynamics simulation [J].

You, Xiaofang ;

He, Meng ;

Cao, Xiaoqiang ;

Lyu, Xianjun ;

Li, Lin .

PHYSICOCHEMICAL PROBLEMS OF MINERAL PROCESSING, 2019, 55 (01) :10-20

[37] The Effect of Topology on Block Copolymer Nanoparticles: Linear versus Star Block Copolymers in Toluene [J].

Zhang, Yuan ;

Wang, Peng ;

Li, Nan ;

Guo, Chunyan ;

Li, Sumin .

POLYMERS, 2022, 14 (17)

[38] Mechanisms involved in the stabilization of latex particles by adsorbed block copolymers in emulsion polymerization process [J].

Beal, L ;

Chevalier, Y .

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2005, 270 :26-32

[39] Molecular Dynamics Simulation and PRISM Theory Study of Assembly in Solutions of Amphiphilic Bottlebrush Block Copolymers [J].

Lyubimov, Ivan ;

Wessels, Michiel G. ;

Jayaraman, Arthi .

MACROMOLECULES, 2018, 51 (19) :7586-7599

[40] Assembly of Amphiphilic Block Copolymers and Nanoparticles in Solution: Coarse-Grained Molecular Simulation Study [J].

Beltran-Villegas, Daniel J. ;

Jayaraman, Arthi .

JOURNAL OF CHEMICAL AND ENGINEERING DATA, 2018, 63 (07) :2351-2367

← 1 2 3 4 5 →