Microgravimetric Thermodynamic Modeling for Optimization of Chemical Sensing Nanomaterials
Microgravimetric Thermodynamic Modeling for Optimization of Chemical Sensing Nanomaterials
复制标题
用于优化化学传感纳米材料的微重力热力学模型
DOI：
10.1021/ac403498x
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发表时间：
2014-05-06
影响因子：
7.4
通讯作者：
Li, Xinxin
中科院分区：
文献类型：
--
作者：
Xu, Pengcheng;Yu, Haitao;Li, Xinxin
基于微重力传感数据，提出了一种分析建模方法，用于气敏或吸附相关功能材料的综合评价和优化。共振微悬臂梁加载的材料进行评估的重量传感实验。通过在不同温度下获得的传感等温线曲线，获得了材料的关键热力学和动力学参数，如焓Δ H度、吉布斯自由能、吸附速率常数K-a和覆盖度θ等，可以定量提取，用于优化选择和设计。在重量法实验的基础上，采用模型化的方法对三种介孔二氧化硅纳米颗粒（MSNs）的三甲胺传感纳米材料进行了研究。COOH功能化材料被明确确定为三种类似材料中最好的传感材料，从而验证了所提出的模型的高精度。广泛的适用性的建模方法，以其他传感材料和/或目标气体的实验也证实，其中官能化的超支化聚合物的有机模拟物甲基膦酸二甲酯（DMMP）的传感性能仍然得到很好的评价。除了传感材料，基于重量实验的建模方法可以扩展到其他功能材料，如吸湿剂或解毒剂。对KIT-5介孔二氧化硅上的水吸附实验进行建模，具有低Δ H度值（即，低吸附热）的结果，表明KIT-5是一种良好的吸湿剂。或者，模型化的高Δ H度值（即，高反应热）显示了SBA-15介孔二氧化硅作为有害有机磷化学品解毒材料的良好应用前景。因此，分析建模技术可用于开发和评估用于气体传感、固定和解毒应用的新吸附材料。
On the basis of microgravimetric sensing data, an analytical modeling method is proposed for comprehensive evaluation and optimization of gas sensing or adsorbing related functional materials. Resonant microcantilever is loaded with the material to be evaluated for a gravimetric sensing experiment. With sensing isotherm curves obtained at different temperatures, key thermodynamic and kinetic parameters of the material, such as enthalpy Delta H degrees, Gibbs free energy, adsorption rate constant K-a, and coverage theta, etc., can be quantitatively extracted for optimal selection and design. On the basis of the gravimetric experiment, the modeling method is used on three sorts of trimethylamine sensing nanomaterials of mesoporous silica nanoparticles (MSNs). The COOH-functionalized material is clearly identified as the best sensing material among the three similar ones, thereby validating high accuracy of the proposed model. Broad applicability of the modeling method to other sensing materials and/or target gases is also experimentally confirmed, where sensing properties of a functionalized hyper-branched polymer to organophorous simulant of dimethyl methylphosphonate (DMMP) are still evaluated well. In addition to sensing materials, the gravimetric experiment-based modeling method can be expanded to other functional materials like moisture absorbents or detoxification agents. Water adsorbing experiment on KIT-5 mesoporous-silica is modeled, with the low -Delta H degrees value (i.e., low adsorption heat) result, indicating that the KIT-5 is a good adsorbent to humidity. Alternatively, the modeled high -Delta H degrees value (i.e., high reaction heat) shows promising usage of SBA-15 mesoporous-silica as detoxification material to hazardous organophorous chemicals. Therefore, the analytical modeling technology can be used for developing and evaluating new adsorbing materials for gas sensing, fixing, and detoxification applications.