Daset: Biotemplate-assisted morphology and porosity of nanosilica: eco-friendly synthesis and application as an adsorbent for pharmaceutical contaminants in water

This dataset evaluates the performance of a high–surface area solid adsorbent for the removal of hydroxychloroquine (HCQ) and oseltamivir (OSEL) from water in batch systems. The research hypothesis states that the material exhibits high affinity and retention for both pharmaceuticals under ambient conditions, with rapid kinetics, adsorption dependent on dose and pH, endothermic behavior, and operational stability over multiple reuse cycles.

The dataset includes: (i) dose study (1–80 mg), where increasing mass reduces Ce and increases removal, reaching >98% at high doses; (ii) pH (2–12 and natural), with maximum Qe around pH 6–natural; (iii) stirring speed (0–300 rpm), showing higher removal until stabilization at ~200 rpm; (iv) kinetics (1–120 min) with Ct and Qe series suitable for PFO, PSO, Elovich, intraparticle diffusion, and Bangham models; (v) isotherms at 15, 25, 40, and 55 °C for Langmuir, Freundlich, and Redlich–Peterson fitting; (vi) thermodynamics, with ΔG<0 at all temperatures, ΔH>0, and positive ΔS, indicating endothermic adsorption; (vii) competitive adsorption HCQ+OSEL, reporting individual and total Qe (mmol/g); (viii) reuse over 10 cycles, maintaining high removal with slight gradual decrease.

Each experiment was performed in triplicate (Co1–Co3, Ce1–Ce3) and includes averages, standard deviations, and RSD values. Variables comprise Co, Ce, Ct (mg/L), %Removal, and Qe (mg/g or mmol/g), with constant solution volume and adsorbent mass for each series.

The data allow modeling of adsorption kinetics, equilibrium, and thermodynamics, as well as evaluation of the influence of operational parameters, binary systems, and material reuse. Users can employ Co–Ce–Qe values to calculate process design parameters, compare with other materials, or perform simulations.

Method: batch tests in aqueous HCQ and OSEL solutions, varying dose, pH, stirring speed, contact time, and temperature according to each experimental objective. Concentrations were determined by spectrophotometric analysis with compound–specific calibration curves.

Keywords: Adsorption; pharmaceutics; Kinetics; Isotherms; Thermodynamics; Binary competition; Reuse; Water treatment.

本数据集用于评估高比表面积固体吸附剂在批次体系（batch systems）中对水中羟氯喹（hydroxychloroquine, HCQ）与奥司他韦（oseltamivir, OSEL）的去除性能。本研究提出的假设为：该吸附剂在室温环境下对两种药物均表现出高亲和性与吸附留存能力，吸附动力学速率快，吸附效果受投加量与pH值调控，吸附过程为吸热行为，且经多次循环复用后仍具备良好的操作稳定性。

本数据集涵盖以下试验内容：
(i) 投加量试验（1~80 mg）：随吸附剂投加量提升，平衡浓度（equilibrium concentration, Ce）降低，去除率升高，高投加量下去除率可达98%以上；
(ii) pH值试验（范围2~12及天然水体pH）：平衡吸附容量（equilibrium adsorption capacity, Qe）在pH为6至天然pH时达到最大值；
(iii) 搅拌速率试验（0~300 rpm）：去除率随搅拌速率升高而提升，在约200 rpm时达到稳定；
(iv) 动力学试验（1~120 min）：获取时刻浓度（concentration at time t, Ct）与平衡吸附容量（Qe）系列数据，适用于拟一级动力学模型（pseudo-first-order, PFO）、拟二级动力学模型（pseudo-second-order, PSO）、Elovich模型、粒内扩散模型及Bangham模型拟合；
(v) 吸附等温线试验：在15、25、40、55 ℃四个温度下开展试验，可采用Langmuir模型、Freundlich模型及Redlich–Peterson模型进行拟合；
(vi) 热力学试验：所有温度下吉布斯自由能变（ΔG）均小于0，焓变（ΔH）大于0，熵变（ΔS）为正值，表明吸附过程为吸热过程；
(vii) 二元竞争吸附试验（HCQ与OSEL共存体系）：给出单组分及总组分的平衡吸附容量（Qe，单位：mmol/g）；
(viii) 循环复用试验：开展10次循环复用，吸附剂仍保持较高的去除率，仅伴随轻微的逐步衰减。

所有试验均设置3次平行重复（编号Co1~Co3、Ce1~Ce3），并提供平均值、标准偏差及相对标准偏差（relative standard deviation, RSD）数值。数据集涵盖的变量包括初始浓度（initial concentration, Co）、平衡浓度（Ce）、时刻浓度（Ct，单位：mg/L）、去除率（%Removal）及平衡吸附容量（Qe，单位：mg/g或mmol/g），每组试验的溶液体积与吸附剂投加量均保持恒定。

本数据集可用于吸附动力学、吸附平衡及热力学建模，同时可评估操作参数、二元竞争体系及吸附剂复用性能的影响。使用者可通过Co-Ce-Qe数值计算工艺设计参数、与其他吸附材料进行性能对比，或开展相关模拟研究。

试验方法：在羟氯喹与奥司他韦的水溶液体系中开展批次试验，根据不同试验目标分别调控吸附剂投加量、pH值、搅拌速率、接触时间与反应温度。采用针对目标化合物的专属校准曲线，通过分光光度法测定溶液浓度。

关键词：吸附；药物污染物；动力学；吸附等温线；热力学；二元竞争吸附；循环复用；水处理