arXiv:2608.11261cond-mat.mtrl-scics.LG2026-08

预测有机光伏材料在真实温度下的年度效率变化,提升热带地区太阳能应用可靠性。

Temperature-Driven Sequential Modeling for the Prediction of Annual Power Conversion Efficiency Profiles of Organic Photovoltaic Materials: Douala Case Study

论文配图:Temperature-Driven Sequential Modeling for the Prediction of Annual Power Conversion Efficiency Profiles of Organic Photovoltaic Materials: Douala Case Study
图 1 · 摘自论文原文
  • 融合分子动力学与图神经网络,构建气候适应型计算框架。
  • 相比静态模型,年均误差降低35%至48%,证明动态构象信息关键。
  • 提出季节稳定性评分,帮助筛选真正适合热带环境的材料。

有机光伏(OPV)材料在热带地区分布式太阳能应用中具有潜力,但现有虚拟筛选工具仅报告标准测试条件下的静态功率转换效率(PCE),无法捕捉实际部署时的温度驱动性能退化。本文提出一种气候原生计算框架,可预测OPV给体分子在地理真实运行条件下的年度PCE曲线。该框架结合GFN2-xTB分子动力学与等变图神经网络代理模型(268个奈曼分层的CEP分子;120,600个训练构型;较显式量子化学快约1050倍),并利用基于NASA POWER气候数据的年度时间序列训练序列深度学习模型,以杜阿拉(喀麦隆)为案例研究,零样本迁移验证于雅温得和马鲁阿。应用于哈佛清洁能源项目(CEP)约30,000个分子,并与350个HOPV15实验器件测量结果对比,结果表明:基于完整分子动力学轨迹训练的序列模型优于平均时间基线(相对MAE改善35%–48%),证实热诱导构象动态包含超越平均几何结构的信息。进一步提出季节稳定性评分,按热带条件下性能一致性重排候选分子,发现其部署适用性与静态PCE排名存在显著差异。

原文摘要 · Abstract (English)

Organic photovoltaic (OPV) materials are promising candidates for distributed solar energy in tropical regions, yet existing virtual screening tools report static power conversion efficiency (PCE) values at standard testing conditions (STC) that fail to capture the temperature-driven performance degradation experienced under real deployment conditions. Here we introduce a Climate-Native computational framework that forecasts the annual PCE profile of OPV donor molecules under geographically realistic operating conditions. The framework combines GFN2-xTB molecular dynamics with an equivariant graph neural network surrogate ($268$ Neyman-stratified CEP molecules; $120,600$ training geometries; $\sim 1050\times$ speedup over explicit quantum chemistry) and sequential deep learning models trained on annual time series anchored in NASA POWER climate data for Douala, Cameroon, and validated by zero-shot transfer to Yaoundé and Maroua. Applied to $\sim 30,000$ molecules from the Harvard Clean Energy Project (CEP) and validated against $350$ HOPV15 experimental device measurements, the framework demonstrates that sequential models trained on full molecular dynamics trajectories outperform time-averaged baselines ($35\%$-$48\%$ relative MAE improvement over static baselines), confirming that thermal conformational dynamics carry information beyond mean geometry. We further introduce a seasonal stability score that reranks OPV candidates by performance consistency under tropical conditions, identifying molecules whose deployment suitability differs substantially from their static PCE ranking.

有机光伏气候模拟动态建模材料筛选

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