Charge migration induced by attosecond pulses in bio-relevant molecules

After sudden ionization of a large molecule, the positive charge can migrate throughout the system on a sub-femtosecond time scale, purely guided by electronic coherences. The possibility to actively explore the role of the electron dynamics in the photo-chemistry of bio-relevant molecules is of fundamental interest for understanding, and perhaps ultimately controlling, the processes leading to damage, mutation and, more generally, to the alteration of the biological functions of the macromolecule. Attosecond laser sources can provide the extreme time resolution required to follow this ultrafast charge flow. In this review we will present recent advances in attosecond molecular science: after a brief description of the results obtained for small molecules, recent experimental and theoretical findings on charge migration in bio-relevant molecules will be discussed.

Improved Real-time State-of-Charge Estimation of LiFePO4 Battery Based on a Novel Thermoelectric Model

Li-ion batteries have been widely used in electric vehicles, and battery internal state estimation plays an important role in the battery management system. However, it is technically challenging, in particular, for the estimation of the battery internal temperature and state-ofcharge (SOC), which are two key state variables affecting the battery performance. In this paper, a novel method is proposed for realtime simultaneous estimation of these two internal states, thus leading to a significantly improved battery model for realtime SOC estimation. To achieve this, a simplified battery thermoelectric model is firstly built, which couples a thermal submodel and an electrical submodel. The interactions between the battery thermal and electrical behaviours are captured, thus offering a comprehensive description of the battery thermal and electrical behaviour. To achieve more accurate internal state estimations, the model is trained by the simulation error minimization method, and model parameters are optimized by a hybrid optimization method combining a meta-heuristic algorithm and the least square approach. Further, timevarying model parameters under different heat dissipation conditions are considered, and a joint extended Kalman filter is used to simultaneously estimate both the battery internal states and time-varying model parameters in realtime. Experimental results based on the testing data of LiFePO4 batteries confirm the efficacy of the proposed method.

Ultrafast charge-transfer in organic photovoltaic interfaces: geometrical and functionalization effects

Understanding the microscopic mechanisms of electronic excitation in organic photovoltaic cells is a challenging problem in the design of efficient devices capable of performing sunlight harvesting. Here we develop and apply an ab initio approach based on time-dependent density functional theory and Ehrenfest dynamics to investigate photoinduced charge transfer in small organic molecules. Our calculations include mixed quantum–classical dynamics with ions moving classically and electrons quantum mechanically, where no experimental external parameter other than the material geometry is required. We show that the behavior of photocarriers in zinc phthalocyanine (ZnPc) and C60 systems, an effective prototype system for organic solar cells, is sensitive to the atomic orientation of the donor and the acceptor units as well as the functionalization of covalent molecules at the interface. In particular, configurations with the ZnPc molecules facing on C60 facilitate charge transfer between substrate and molecules that occurs within 200 fs. In contrast, configurations where ZnPc is tilted above C60 present extremely low carrier injection efficiency even at longer times as an effect of the larger interfacial potential level offset and higher energetic barrier between the donor and acceptor molecules. An enhancement of charge injection into C60 at shorter times is observed as binding groups connect ZnPc and C60 in a dyad system. Our results demonstrate a promising way of designing and controlling photoinduced charge transfer on the atomic level in organic devices that would lead to efficient carrier separation and maximize device performance.