A simple thermodynamic approach to predict responses from polymer-coated quartz crystal microbalance sensors exposed to organic vapors.
A simple thermodynamic approach to predict responses from polymer-coated quartz crystal microbalance sensors exposed to organic vapors.
复制标题
DOI：
10.1016/j.talanta.2013.06.017
复制
发表时间：
2013-10
期刊：
影响因子：
6.1
通讯作者：
P. Palmas;J. Klingenfus;B. Vedeau;E. Girard;Pierre Montmeat;L. Hairault;C. Pradier;C. Méthivier
中科院分区：
文献类型：
--
作者：
P. Palmas;J. Klingenfus;B. Vedeau;E. Girard;Pierre Montmeat;L. Hairault;C. Pradier;C. Méthivier
最近，对开发具有改进的爆炸物、有毒物质或毒品检测能力的人工传感器的需求已经增加。理想情况下，传感器装置应提供高灵敏度，并给出对给定目标分子特异性的响应，而不受大气中可能的干扰分子的影响。这些特性很大程度上取决于用作敏感材料的化合物的结构。因此，选择正确的化合物至关重要，这一步骤将在预测工具的帮助下得到促进。目前的调查集中在一个家庭的功能化聚硅氧烷聚合物沉积在QCM设备上，只产生弱相互作用兼容的可逆传感器。平衡时的石英频率变化与使用吸附过程的热力学描述评价的分配系数有关。我们已经表明，两种聚合物的相对响应，可以直接确定从混合的吉布斯自由焓确定从NMR测量上进行的纯液体混合物。这个术语的等价性-包括焓和熵的贡献-使用汉森溶解度系数计算的能量相互作用项，已被证明以前。这些结果构成了一个数值计算程序的发展平衡传感器响应的基础。对于小分子，吸附动力学可以很容易地占菲克扩散系数估计从货车范德华体积。
As of lately, the demand for developing artificial sensors with improved capabilities for the detection of explosives, toxics or drugs has increased. Ideally, sensor devices should provide high sensitivity and give a response that is specific to a given target molecule without being influenced by possible interfering molecules in the atmosphere. These properties strongly depend on the structure of the chemical compound used as a sensitive material. It is thus crucial to select the right compound and this step would be facilitated with the aid of predictive tools. The present investigations have been focused on a family of functionalized polysiloxane polymers deposited on a QCM device, producing only weak interactions compatible with reversible sensors. The quartz frequency variation at equilibrium has been linked to the partition coefficient that was evaluated using a thermodynamic description of the adsorption process. We have shown that the relative responses of two polymers can be directly determined from the Gibbs free enthalpy of mixing as determined from NMR measurements performed on neat liquid mixtures. An equivalence of this term—including both enthalpy and entropy contributions—to the energy interaction term calculated using Hansen solubility coefficients, has been demonstrated previously. These results constitute a basis for the development of a numerical program for calculating equilibrium sensor responses. For small molecules, the adsorption kinetics can be easily accounted for by a Fick diffusion coefficient estimated from the Van der Waals volume.