###### Abstract  
In this paper, a novel ion-imprinted electrochemical sensor modified with magnetic nano-material Fe\({}_{3}\)O\({}_{4}\)@SiO\({}_{2}\) was established for the high sensitivity and selectivity determination of UO\({}_{2}\)\({}^{2+}\) in the environment. Density functional theory (DFT) was employed to investigate the interaction between templates and binding ligands to screen out suitable functional binding ligand for the reasonable design of the ion imprinted sensors. The MIP/MCPE (magnetic ion imprinted membrane/magnetic carbon paste electrode) modified with Fe\({}_{3}\)O\({}_{4}\)@SiO\({}_{2}\) exhibited a strong response current and high sensitivity toward uranyl ion comparison with the bare carbon paste electrodes. Meanwhile, the MCPE was fabricated simultaneously under the action of strong magnetic adsorption, and the ion imprinted membrane can be adsorbed stably on the electrode surface, handling the problem that the imprinted membrane was easy to fall off during the process of experimental determination and elution. Based on the uranyl ion imprinting network, differential pulse voltammetry (DPV) was adopted for the detection technology to realize the electrochemical reduction of uranyl ions, which improved the selectivity of the sensor. Thereafter, uranyl ions were detected in the linear concentration range of 1.0 \(\times\) 10\({}^{-9}\) mol L\({}^{-1}\) to 2.0 \(\times\) 10\({}^{-7}\) mol L\({}^{-1}\), with the detection and quantification limit of 1.08 \(\times\) 10\({}^{-9}\) and 3.23 \(\times\) 10\({}^{-10}\) mol L\({}^{-1}\), respectively. In addition, the sensor was successfully demonstrated for the determination of uranyl ions in uranium tailings soil samples and water samples with a recovery of 95% to 104%. caputational simulation; magnetic ion imprinting membrane; uranyl ions; electrochemical sensors 202  
pulse polarography [7], neutron activation analysis [8], gas chromatography [9; 10], as well as \(\gamma\) and \(\alpha\) spectrum [11]. Although these methods have high sensitivity and favorable detection limits, their application requires costly equipment and lofty operating expenses. Furthermore, some methods even demand preliminary separation steps such as extraction and ion exchange procedures [12] for sample preparation. Comparatively, electroanalytical techniques [13] are relatively effective because they are simple to operate, low in cost, and can reach extremely low detection limits. Commonly used electrochemical analysis techniques are adsorptive stripping voltammetry (AdSV) [14; 15; 16], differential pulse voltammetry (DPV) [17] and cyclic voltammetry (CV) [18]. Due to its portability and low power requirements, voltammetry technology is particularly suitable for on-site monitoring of uranium [19; 20]. Differential pulse voltammetry is considered to be a powerful method for the determination of trace metals, allowing the simultaneous measurement of multiple elements with high sensitivity [21; 22]. Molecular imprinting technology (MIT), also known as molecular template technology, is a process that combines molecular recognition and specificity to prepare novel polymers with selective recognition ability for specific target molecules (template molecules, imprinted molecules). Molecular imprinting technology is widely used in the preparation of chemically modified electrodes and electrochemical sensing systems for its advantages of good stability, low cost, and ease of preparation. However, the optimal conditions for the synthesis of molecularly imprinted polymers are determined by extensive experiments. In recent years, with the fast and rapid development of polymer materials chemistry, computer simulations have been widely applied to the study of molecularly imprinted systems. The use of computers for molecular simulations mainly includes two aspects, namely, computational chemistry and molecular simulations.