Tools for Understanding Molecular Orbital Interactions of Molecules on SurfacesDensity Functional Theory Calculations of H2 Adsorbed on Cu(111) and Pd/Cu(111) [0.03%]
用于理解吸附于表面的分子的分子轨道相互作用的工具——Cu(111)和Pd/Cu(111)表面上H2吸附的密度泛函理论计算研究
Scott M Simpson,Devin M Mulvey
Scott M Simpson
We provide a summary of contemporary computational tools utilized in the study of adsorbate interactions with solid-state materials from the perspective of a quantum chemist. This work contains a focused theoretical primer of interactions b...
Green Composite of Instant Coffee and Poly(vinyl alcohol): An Excellent Transparent UV-Shielding Material with Superior Thermal-Oxidative Stability [0.03%]
即溶咖啡/聚乙烯醇绿色复合材料：一种优异的透明紫外屏蔽及耐热氧化稳定材料
Yadong Lyu,Xiaohong Gu,Yimin Mao
Yadong Lyu
Producing ultraviolet-light-shielding (UV-shielding) materials via green chemistry has been attracting researchers' attention. Herein, a polymer composite produced by hybridizing instant coffee with poly(vinyl alcohol) (PVA) is reported. It...
Assessing Biomass-Based Methanol Production via Electrified Gasification and Solar-Assisted CO2 Utilization [0.03%]
基于生物量的甲醇生产电化气化和太阳能辅助二氧化碳利用评估
Usman Khan Jadoon,Pullah Bhatnagar,Daniel Flórez-Orrego et al.
Usman Khan Jadoon et al.
This study investigates an electrified biomass-to-methanol synthesis pathway integrated with carbon utilization and renewable energy technologies. Two representative feedstock categories are assessed, namely, lignocellulosic biomass (pine) ...
Fixed Bed Chemical Looping beyond Gas Switching: Application to Dynamic Industrial Waste Gas Conversion [0.03%]
固定床化学循环转化工业废气中的动态调控应用研究
Andrew J Furlong,Nicole K Bond,Jan B Haelssig et al.
Andrew J Furlong et al.
This article presents first-of-their-kind investigations on fixed bed chemical looping as a means of converting dynamic industrial process waste gases containing CO, H2, or hydrocarbons to a product suitable for delivery to a CO2 separation...
Correction to "Hydrodynamic Cavitation-Induced Breakage of Carbamazepine Dihydrate Crystals: Experimental Insights and Modeling" [0.03%]
卡马西平二水合物晶体的流体空化诱导碎裂：实验见解与建模的更正
Subhrajit Swain,Vidit Tiwari,Vivek V Ranade
Subhrajit Swain
[This corrects the article DOI: 10.1021/acs.iecr.5c02950.]. © 2026 The Authors. Published by American Chemical Society.
A Kinetic Model-Driven Techno-Economic Analysis of Plastic Pyrolysis: Linking Process Dynamics to Economic Viability [0.03%]
基于动力学模型的塑料热解技术经济分析：从过程动态到经济效益
Farhad Zaker Hosseiny,Rui Shi
Farhad Zaker Hosseiny
This study employs a kinetic model integrated into Aspen Plus to predict pyrolysis product distribution under various conditions. A techno-economic assessment calculated the minimum selling price (MSP) of pyrolysis oil under different opera...
Unveiling the Constraints of COSMO-SAC for PEG-Water Liquid-Liquid Equilibrium Prediction [0.03%]
揭示COSMO-SAC在预测PEG-水液液平衡中的局限性
Edgar T de Souza,Murilo L Alcantara,Paula Bettio Staudt et al.
Edgar T de Souza et al.
This work studies the constraints of the COSMO-SAC model for predicting the liquid-liquid equilibrium (LLE) of polyethylene glycol (PEG) and water mixtures. The research extends the COSMO-SAC methodology to include polymer end groups in the...
Data-Driven Chance Constrained Mixed Integer Nonlinear Bilevel Optimization via Copulas [0.03%]
基于Copula的数据驱动机会约束混合整数非线性双层优化
Syu-Ning Johnn,Hasan Nikkhah,Meng-Lin Tsai et al.
Syu-Ning Johnn et al.
Process supply chains have at their core the functionalities of planning and scheduling as means to ensure their profitability and responsive operations. At the same time, challenges in real-world demand data, such as multivariate data depe...
Vector Acceleration Methods for Faster Convergence of Cyclic Steady State in Adsorption Process Simulations [0.03%]
向量加速方法在吸附过程模拟中的周期稳态求解中加快收敛速度
Sai Gokul Subraveti,Kian Karimi,Matteo Gazzani
Sai Gokul Subraveti
Simulations of fixed-bed processes with in situ adsorbent regeneration, which are particularly important for adsorption-based separations, require the repeated solution of nonlinear partial differential equations over multiple cycles, start...
Impact of Small-Alkane Solvents on Polyolefin Hydrogenolysis over a Ruthenium Catalyst [0.03%]
钌催化剂存在下小链烷烃溶剂对聚 olefin氢解反应的影响
Pavel A Kots,Zachary R Hinton,Mehdi Zare et al.
Pavel A Kots et al.
Selective catalytic hydrogenolysis of polyolefins is a promising route to convert plastic waste into valuable liquid products, such as lubricants, waxes, and surfactants. However, the high viscosity of polymer melts imposes mass transfer li...