基于Aspen Plus耦合生命周期评价的科研案例在环境工程原理教学中的应用

将化工流程模拟Aspen Plus软件与环境影响评估领域常用的生命周期评价(LCA)进行集成应用,围绕环境工程原理教学中有关化工过程质量能量衡算与环境污染防治内容的协同应用与拓展,构建化工流程模拟-环境风险评估科研案例“苯酐生产流程模拟及环境风险研究”,并将其作为环境工程原理的综合教学案例。教学实践经验表明,通过引入工程相关综合教学案例,不仅使得抽象的理论知识更加生动具体,而且在深化学生对课程理论知识理解的同时,提高学生应用专业知识分析和解决化工生产环境污染工程问题的综合能力和素质,为学生将来步入相关领域工作奠定扎实的基础。     

Evidence for Multiple Binding Modes in the Initial Contact Between SARS-CoV-2 Spike S1 Protein and Cell Surface Glycans**

Infection of host cells by SARS-CoV-2 begins with recognition by the virus S (spike) protein of cell surface heparan sulfate (HS), tethering the virus to the extracellular matrix environment, and causing the subunit S1-RBD to undergo a conformational change into the ‘open’ conformation. These two events promote the binding of S1-RBD to the angiotensin converting enzyme 2 (ACE2) receptor, a preliminary step toward viral-cell membrane fusion. Combining ligand-based NMR spectroscopy with molecular dynamics, oligosaccharide analogues were used to explore the interactions between S1-RBD of SARS CoV-2 and HS, revealing several low-specificity binding modes and previously unidentified potential sites for the binding of extended HS polysaccharide chains. The evidence for multiple binding modes also suggest that highly specific inhibitors will not be optimal against protein S but, rather, diverse HS-based structures, characterized by high affinity and including multi-valent compounds, may be required.     

Ion transmission in an electrospray ionization-mass spectrometry interface using an S-lens

We present the design and performance of an in-house built electrospray ionization-mass spectrometry (ESI-MS) interface equipped with an S-lens ion guide. The ion source was designed specifically for our ion beam experiments to investigate the chemical reactivity and deposition of the clusters and nanoparticles. It includes standard ESI-MS interface components, such as nanoelectrospray, ion transfer capillary, and the S-lens. A custom design enables systematic optimization of all relevant factors influencing ion formation and transfer through the interface. By varying the ESI voltage and flow rate, we determined the optimal operating conditions for selected silica emitters. A comparison of the pulled silica emitters with different tip inner diameters reveals that the total ion current is highest for the largest tip, whereas a tip with the smallest diameter exhibited the highest transmission efficiency through the ESI-MS interface. Ion transmission through the transfer capillary is strongly limited by its length, but the loss of ions can be reduced by increasing the capillary voltage and temperature. The S-lens was characterized over a wide range of RF frequencies and amplitudes. Maximum ion current was detected at RF amplitudes greater than 50 V peak-to-peak (p/p) and frequencies above 750 kHz, with a stable ion transmission region of about 20%. A factor of 2.6 increase in total ion current is observed for 650 kHz as RF amplitudes reach 400 V p/p. Higher RF amplitudes also focus the ions into a narrow beam, which mitigates their losses when passing through the ion guide.     

Study on gas adsorption and desorption characteristics on water injection coal

To study the desorption mechanism of methane in coal by H₂O injection and establish the Wiser molecular structure model of bituminous coal, the Grand Canonical Monte Carlo method was used to study the desorption behavior of CH₄ in coal with different amounts of H₂O injection at molecular scale. The results showed that at 293 K, the maximum adsorption capacity of H₂O was about 16 mmol/g, and that of CH₄ was about 8 mmol/g, which was about twice that of CH₄. This indicates that H₂O has a stronger adsorption capacity than CH₄. For methane-bearing coal, when the amount of water injected is 100, the average relative concentration of CH₄ is 0.5446, and the average relative concentration of CH₄ decreases by 33.77% compared to the water content of 20. Under the same time conditions, the root mean square displacement and diffusion coefficient of CH₄ decrease with the increase of H₂O injection quantity. With the increase of H₂O injection, the motion velocity of CH₄ in vacuum layer decreased. When water was injected, methane was trapped in the coal by water. The more H₂O injected, the more methane trapped in the coal, and the less methane desorption. This research lays a theoretical foundation for further research involving coal-water interaction.     

强韧支架用丝素蛋白基生物墨水及其3D打印支架模拟软件的开发

At present, the existing scaffold materials cannot well meet the high strength and toughness requirements for the repairing of typical stressed tissues. And the commercial software for 3D printing scaffold modeling and mechanical performance simulation is complex to operate and has poor interoperability with 3D printers. In order to solve these problems, a silk fibroin (SF) based bio-ink was prepared for tough scaffold, and a software was developed for compression performance simulation of 3D printing scaffold based on SF and finite element analysis strategy. The printability of the bio-ink and the mechanical properties of the corresponding hydrogels and 3D printing scaffolds were characterized. The cell compatibility of the related scaffolds was evaluated by using fibroblasts and living/dead staining kit. Based on the SF based bio-ink, scaffolds with different heights and porosities were designed and printed. By using the developed software and the universal testing machine, the compression performance of related scaffolds was simulated and tested separately, and further compared with each other. Results show that the SF based bio-ink has good printability. And the 3D printing scaffold prepared by this ink presents high strength and toughness (modulus of elasticity: (1.86 ± 0.28)MPa, modulus of compression: (1.95 ± 0.11)MPa, elongation at break: (114.03 ± 14.40)%, compression strain ≥ 70%). In addition, the scaffold has good cell compatibility (L929 cell viability≥92.4%), which is expected to be used for the repair and regeneration of stressed tissues. The software is easy to operate, and can be used not only for the modeling of 3D printing scaffolds, but also for accurately predicting their compressive mechanical properties. In addition, the model data can also be directly imported into the 3D printer to guide the efficient preparation of the corresponding 3D printing scaffolds. This research is expected to provide important guidance for the rapid design and fabrication of tissue specific 3D printing scaffolds with bionic structure and mechanical properties. © Eco-Vector, 2023. All rights reserved.     

Lithium bromide in acetonitrile: Thermodynamics,theory, and simulation

A variety of methods has been used for the study of lithium bromide solutions in acetonitrile yielding by their combination reliable information on different levels of approximation. Osmotic coefficients based on precise vapor pressure measurements are reproduced by CM (chemical model) and HNC (hypernetted chain) calculations and by BD (brownian dynamics) simulations. The results of neutron scattering experiments are treated with the help of HNC and BD methods. Hartree-Fock calculations on isolated LiBr pairs and solvated lithium ions yield reliable particle distances and reveal the geometry of the lithium solvation sphere.     

超离子导体CaF2中的Ca2+亚晶格和F-亚晶格

CaF_2在熔化以前为超离子导体相。一些实验和理论的研究表明,在超离子导体相中,Ca~(2+)仍维持原有的面心立方骨架,而F~-则在Ca~(2+)骨架中运动。早期的分子动力学模拟结果表明Ca~(2+)的均方根位移仅约0.3A,而F~-的扩散系数可达2.6×10~(-5)cm·s~(-1),已是熔盐扩散系数量级。近年来的中子散射实验表明在扩散离子和近邻离子间存在着某种动力学相关。为解释这些事实,新近Gillan的分子动力学模拟表明扩散离子伴随着F~-亚晶格变形,而Kaneko和Ueda的分子动力学模拟则表明扩散离子伴随着近邻离子在同一运动方向的相关运动。进一步的研究尚待进行。八十年代初,Nelson等人提出了描述晶体、非晶和液态中键取向的键球谐函数方法。     

明胶层中的扩散和反应的动力学研究 (Ⅰ)纯扩散和扩散伴随一级反应的数值模型

设计了两个数值模型,分别描述明胶层中的反应物的纯扩散和扩散伴随一般反应的动力学过程。用这些模型可以给出反应物在明胶层中不同时间下的空间分布。比之通常的分析解法,计算机化的数值模型更易求解,而且更具有解决复杂动力学过程的能力。为了验证这些数值模型的适用性,还同时与相应的分析解法作了对照。     

H-ZSM-5分子筛不同孔道处的酸位在甲醇制烯烃反应中的催化作用

甲醇制烯烃(MTO)作为一条由煤、天然气和生物质等含碳资源制备重要有机化学品的非石油路线,近年来备受关注.作为MTO催化剂,分子筛的骨架拓扑结构和酸性质对于其催化活性、反应路径和产物分布等具有重要的影响.H-ZSM-5分子筛是一种典型的MTO反应催化剂,酸位可以分布在MFI拓扑结构的直孔道、正弦孔道和交叉位点处.虽然目...     

ABC三嵌段共聚物胶束从多间隔结构到多核结构转变的Monte Carlo模拟

采用Monte Carlo模拟方法研究了疏水-亲水-疏水(H-P-H)型ABC三嵌段共聚物在B嵌段的选择性溶剂中的自组装行为. 模拟结果表明, 通过调节A嵌段和C嵌段的疏水性和二者之间的不相容性, 体系中可以形成多种形貌各异的胶束. 根据胶束中疏水核结构的特点, 这些胶束大体上可以被分为多核型胶束和多间隔型胶束两种类型. 通过增强疏水嵌段的疏水性或降低A嵌段和C嵌段间的不相容性, H-P-H型ABC三嵌段共聚物胶束能够发生从多核型胶束向多间隔型胶束的转变. 进一步分析胶束中聚合物的链构象等微观结构信息发现, A嵌段和C嵌段间的排斥作用和疏水作用之间存在竞争关系, 而这种竞争关系是影响体系中形成多核型胶束还是多间隔型胶束的决定性因素.