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|
| Type |
Oral Presentation |
| Area |
Oral Presentation for Young Scholars in Physical Chemistry |
| Room No. |
Room 402 |
| Time |
THU 09:36-: |
| Code |
PHYS.O-4 |
| Subject |
Local structure library sampling method : a practical conformational analysis technique and its application to meso-meso Directly-Linked Porphyrin Arrays |
| Authors |
Seoungsoo Nam, Dong Ho Kim*, Eunji Sim*
Department of Chemistry, Yonsei University, Korea
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| Abstract |
Due to the large electronic interactions and repetitive arrangement, meso-meso directly-linked Zn (II) porphyrin arrays have potential applications such as molecular photonic or electronic wires. However, although porphyrin moieties are directly linked, their coherence length is relatively short. As a result, longer porphyrin arrays are known to exhibit a nonlinear structure that reduces energy transfer efficiency. We used computational tools to investigate the relationship between the length and conformation of porphyrin arrays. However, large computational resources are required to simulate long porphyrin arrays. Therefore, instead of using the computationally expensive time integration method of all atomic molecular dynamics, we used a coarse-grained model with a library sampling scheme. Based on the fact that the entire structure of the porphyrin array is determined by a series of local structures, the conformation of the porphyrin array was obtained by connecting randomly selected adjacent porphyrin dimer conformations from the local structural library. The local structure was generated from the dissipative particle dynamics simulations of short porphyrin arrays. We have defined a calculated modulation depth (Mcal) similar to the experimentally measurable modulation depth (M) to compare structures. The two distributions of Mcal, one from simulations and another from the library sampling method, are close, providing the validity of the library sampling scheme. We also discuss the heterogeneity of the porphyrin arrays by comparing the distributions of experimental M and calculated Mcal. |
| E-mail |
skaclitz@naver.com |
|
121st General Meeting of the KCS