Exploring HIOS structure formation by atomistically-resolved and coarse-grained computer simulations (A07)

该项目旨在了解 HIOS 中共轭有机分子 (COM) 在时间和长度尺度上的平衡结构和非平衡生长，超出了从头计算所能达到的范围。我们将结合基于半经验力场的经典全原子分子动力学（MD）模拟和基于有效哈密顿量和能垒的（动力学）蒙特卡罗（MC）等粗粒度模拟技术。在第二个资助期中，我们将应对几个新的挑战，包括改进MD模拟中的采样方法以解决HIOS生长的缓慢松弛特征、静电引导COM传输的研究、包含多个单层的各向异性薄膜的生长模拟的进展，以及开发具有不同极性的COM的细化粗粒势。

This project aims at understanding the equilibrium structure and non-equilibrium growth of conjugated organic molecules (COMs) in HIOS on time- and length scales beyond those accessible in ab-initio calculations. We will combine classical all-atom Molecular Dynamics (MD) simulations based on semi-empirical force fields and coarse-grained simulation techniques such as (kinetic) Monte Carlo (MC) based on effective Hamiltonians and energy barriers. In the second funding period we will move towards several new challenges, including the improvement of sampling methods in MD simulations to tackle the slow relaxation characterizing HIOS growth, the study of electrostatically guided COM transport, the advancement of growth simulations for anisotropic films containing several monolayers, and the development of refined coarse-grained potentials for COMs with varying polarity.