Investigation of Core Density in Single Polymeric Globules Using MolecularDynamics Simulations

서지정보

· 발행기관 : 한국고분자학회
· 수록지 정보 : 폴리머 / 49권 / 1호 / 97 ~ 103페이지
· 저자명 : 박주형, 조현우

초록

Formation of single polymeric globules occurs via a coil-to-globule transition when temperature or solvent qualities change, representing a molecular phase transition unique to polymeric systems. The underlying principles of the formation of globules and their distinctive conformational properties have been extensively studied due to their fundamental significance in polymer science and potential applications in developing novel polymeric materials. According to Flory-type theory, the formation and conformation of globular polymers are governed by a balance of two-body and three-body interactions among monomers, resulting in a core density of the globules invariant with the degree of polymerization and dependent only on temperature. In this study, we carry out extensive molecular dynamics (MD) simulations using a primitive single polymer model to validate theoretical predictions regarding the core density behaviors of single-polymeric globules. Our results demonstrate that the primitive model employed in this study accurately captures the conformational changes of a single polymer during the coil-to-globule transition observed in experiments. We observe that the core density of a single polymer increases as the polymer adopts a globular and compact conformation. Notably, when varying the degree of polymerization of a single polymer from 100 to 1200, we find that the core density at various temperatures remains unaffected in stable globules. These findings are consistent with the previous prediction of Flory theory, highlighting the importance of the two-body and three-body energetic contributions to the conformational free energy of globular polymers in governing their conformational properties.

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