Prediction of quartz crystal microbalance gas sensor responses using a computational chemistry method
Prediction of quartz crystal microbalance gas sensor responses using a computational chemistry method
复制标题
使用计算化学方法预测石英晶体微天平气体传感器响应
DOI：
10.1016/s0925-4005(99)00071-4
复制
发表时间：
1999
影响因子：
8.4
通讯作者：
T. Moriizumi
中科院分区：
文献类型：
--
作者：
K. Nakamura;T. Nakamoto;T. Moriizumi
石英晶体微天平(QCM)气敏传感器的特性取决于其电极上涂覆的敏感膜的种类。虽然在气味传感系统中，了解各种感应膜的特性是必不可少的，但在没有任何实验的情况下，它们的特性还不足以预测传感器的响应。因此，我们尝试使用计算化学方法来预测传感器的响应。传感器响应的预测使我们能够轻松地设计气味传感系统中的传感器组合。在这项研究中，我们计算了醇、芳烃、酮、酯、烷烃和香水等气体分子在典型敏感膜中的吸附数量，并与实验结果进行了比较。结果发现，如果膜和气体分子的化学结构已知，QCM传感器对气味强度范围较大的蒸汽的响应趋势几乎可以用计算化学方法预测。此外，在模拟和实验中，敏感膜极性的影响都是显著的。
The characteristics of quartz crystal microbalance (QCM) gas sensors depend on the kinds of sensing films coated on their electrodes. Although it is essential, in an odor sensing system, to know the characteristics of various sensing films, they have not been characterized well enough to predict the sensor responses without any experiments. Hence, we tried to predict sensor responses using a computational chemistry method. The prediction of the sensor responses enables us to easily design the combination of sensors in an odor sensing system. In this study, we calculated the amounts of gas molecules such as alcohols, aromatics, ketones, esters, alkanes and perfumes sorbed into typical sensing films, and compared them with experimental results. Consequently, it was found that the tendency of QCM sensor responses to vapors over a wide range of odor intensity could almost be predicted by a computational chemistry method if the chemical structures of the film and gas molecules are known. Moreover, the effects of sensing film polarities appeared significant in both simulations and experiments.