实验数据
化学
原始数据
口译(哲学)
热力学
统计物理学
统计
物理
计算机科学
数学
程序设计语言
作者
Carly E. LaGrotta,Qinghui Meng,Lei Lei,Mark C. Barbet,Zekai Hong,Michael P. Burke
标识
DOI:10.1021/acs.jpca.2c07297
摘要
Recent high-level theoretical calculations predict a mild temperature dependence for HO2 + HO2 inconsistent with state-of-the-art experimental determinations that upheld the stronger temperature dependence observed in early experiments. Via MultiScale Informatics analysis of the theoretical and experimental data, we identified an alternative interpretation of the raw experimental data that uses HO2 + HO2 rate constants nearly identical to theoretical predictions─implying that the theoretical and experimental data are actually consistent, at least when considering the raw data from experimental studies. Similar analyses of typical signals from low-temperature experiments indicate that an HOOOOH intermediate─identified by recent theory but absent from earlier interpretations─yields modest effects that are smaller than, but may have contributed to, the scatter in data among different experiments. More generally, the findings demonstrate that modern chemical theories and experiments have progressed to a point where meaningful comparison requires joint consideration of their data simultaneously.
科研通智能强力驱动
Strongly Powered by AbleSci AI