Liu Haishun, Zhu Zhi, Deng Xiaojiao, Zheng Xiaoping, Liu Lin
Department of Automation, Tsinghua University, Beijing 100084, China.
School of Optical-Electrical and Computer Engineering, University of Shanghai for Science and Technology, Shanghai 200093, China.
iScience. 2025 May 31;28(7):112802. doi: 10.1016/j.isci.2025.112802. eCollection 2025 Jul 18.
The detection of alcoholic solutions is crucial for safety and industrial applications. This work investigates the ultrafast heating effects of methanol and ethanol aqueous solutions at varying mass fractions triggered by mid-infrared (MI) pulses, using molecular dynamics simulations. The results show that the heating effect is negatively correlated with alcohol concentration at frequencies ranging from 0.1 to 30 THz and from 45 to 50 THz. In contrast, at a frequency of approximately 40 THz, the heating effect is positively correlated with alcohol concentration. These heating effects in response to MI occur on a sub-picosecond timescale. The mechanism is attributed to the resonance effect of solutes and solvents with MI pulses observed across different frequency bands. These findings provide a foundation for enhancing the sensitivity and specificity of MI pulse-based detection of alcoholic aqueous solutions.
酒精溶液的检测对于安全和工业应用至关重要。这项工作利用分子动力学模拟研究了中红外（MI）脉冲引发的不同质量分数的甲醇和乙醇水溶液的超快加热效应。结果表明，在0.1至30太赫兹以及45至50太赫兹的频率范围内，加热效应与酒精浓度呈负相关。相反，在大约40太赫兹的频率下，加热效应与酒精浓度呈正相关。这些对MI的加热效应发生在亚皮秒时间尺度上。其机制归因于在不同频带观察到的溶质和溶剂与MI脉冲的共振效应。这些发现为提高基于MI脉冲的酒精水溶液检测的灵敏度和特异性奠定了基础。
