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，超出了从头计算的范围。我们将结合联合收割机经典的全原子分子动力学（MD）模拟的基础上半经验力场和粗粒度的模拟技术，如（动力学）蒙特卡罗（MC）的基础上有效的哈密顿量和能量障碍。在第二个资助期内，我们将面对几个新的挑战，包括改进MD模拟中的采样方法，以解决HIOS生长的缓慢弛豫特征，静电引导COM传输的研究，包含多个单层的各向异性膜的生长模拟的进步，以及为具有不同极性的COM开发精细的粗粒度势。

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.