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<p>A new method to find the optimum composition of ternary copolymers for pressure-sensitive adhesives (PSAs) using molecular dynamics simulations was investigated. Since tack, peel and shear properties, being the main characteristics to assess the performance of PSAs, are difficult to evaluate directly by microscopic simulations, and glass transition temperature, adhesive-substrate interaction energy, and shear modulus were chosen as the corresponding simulation parameters. For this purpose, the well-known PSAs, such as ternary copolymers based on 2-ethyl hexyl acrylate (2-EHA), methyl methacrylate (MMA), acrylic acid (AA), were simulated. Then, the copolymers with similar adhesive properties were simulated to set target values for 2-EHA/MMA/AA ternary PSA to meet. Next, the simulations were carried out to maximize the target properties of the adhesive by varying the MMA content from 0 to 40 wt% in the 2-EHA/MMA binary system and subsequently, repeated the simulation to further improve the properties of the adhesive, adjusting the AA content to 10 wt% in the 2-EHA/MMA/AA ternary system. As a result, the optimum compositions in the 2-EHA/MMA binary system and in the 2-EHA/MMA/AA ternary system were 80/20 and 80/16/4, respectively. Unlike previous studies that were limited to simulating the adhesion properties of copolymers of a specified composition, in this paper the optimum composition was determined by simulating the adhesion properties of different compositions of adhesives and balancing them to achieve good performance.</p>

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Compositional design of ternary copolymer for pressure sensitive adhesive by molecular dynamics simulation

  • 期刊论文

  • 发表日期：

    2025年12月29日

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  • Kwang-Myong Cha,
  • Un-Song O,
  • Jin-A Choe,
  • Yong-Son Rim,
  • Hyon-Thae Pak

摘要

A new method to find the optimum composition of ternary copolymers for pressure-sensitive adhesives (PSAs) using molecular dynamics simulations was investigated. Since tack, peel and shear properties, being the main characteristics to assess the performance of PSAs, are difficult to evaluate directly by microscopic simulations, and glass transition temperature, adhesive-substrate interaction energy, and shear modulus were chosen as the corresponding simulation parameters. For this purpose, the well-known PSAs, such as ternary copolymers based on 2-ethyl hexyl acrylate (2-EHA), methyl methacrylate (MMA), acrylic acid (AA), were simulated. Then, the copolymers with similar adhesive properties were simulated to set target values for 2-EHA/MMA/AA ternary PSA to meet. Next, the simulations were carried out to maximize the target properties of the adhesive by varying the MMA content from 0 to 40 wt% in the 2-EHA/MMA binary system and subsequently, repeated the simulation to further improve the properties of the adhesive, adjusting the AA content to 10 wt% in the 2-EHA/MMA/AA ternary system. As a result, the optimum compositions in the 2-EHA/MMA binary system and in the 2-EHA/MMA/AA ternary system were 80/20 and 80/16/4, respectively. Unlike previous studies that were limited to simulating the adhesion properties of copolymers of a specified composition, in this paper the optimum composition was determined by simulating the adhesion properties of different compositions of adhesives and balancing them to achieve good performance.