Article
Thermodynamics
Junqing Chen, Fujie Jiang, Qi Cong, Xiongqi Pang, Kuiyou Ma, Kanyuan Shi, Bo Pang, Dongxia Chen, Hong Pang, Xiaobin Yang, Yuying Wang, Bingyao Li
Summary: With the development of shale gas exploration technology, shale gas has become the primary energy source, and understanding the adsorption of gas in organic-inorganic slit pores is crucial for evaluating shale reservoirs and improving shale gas recovery. This study used molecular simulations to investigate the adsorption behavior of methane in organic-inorganic slit pores in Songliao Basin shale. The results showed that methane is more strongly adsorbed on graphene surfaces than on kaolinite surfaces, and the adsorption capacity is affected by temperature, pressure, and pore size. The findings contribute to accurate evaluation of shale reservoir gas content and enhancement of shale gas recovery.
Article
Engineering, Environmental
Fen Yue, Zeqin Chen, Xiaoqiang Liu, Zhiyu Xue, Xue Yang, Meijun Li, Mengmeng He, Ying Xue
Summary: The study investigates the competitive adsorption behaviors of shale gas and CO2 in shale, with a focus on the influences of geological depth, water content, and CO2 mole fraction. Results show that the enrichment region of pure CH4 is around 2600 m in orthoclase slit, and CO2 injection at depths of 2000-3200 m yields high methane production. Additionally, shallow geological depths of 200-400 m are beneficial for CO2 sequestration.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Alexander J. Bukvic, Arron L. Burnage, Graham J. Tizzard, Antonio J. Martinez-Martinez, Alasdair McKay, Nicholas H. Rees, Bengt E. Tegner, Tobias Kramer, Heather Fish, Mark R. Warren, Simon J. Coles, Stuart A. Macgregor, Andrew S. Weller
Summary: Using solid/gas single-crystal to single-crystal reactivity, a series of sigma-alkane complexes have been prepared and characterized, showing a variety of Rh(I)center dot center dot center dot H-C binding motifs which vary in stability and reactivity based on the size and shape of the alkane. These findings provide insights into guest/host interactions and the role of different environments in metalloenzymes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Energy & Fuels
Jian Wu, Pengyu Huang, Federico Maggi, Luming Shen
Summary: This study investigates the effect of kerogen deformation on methane transport through simulation, and finds that sorption-induced swelling significantly reduces methane mass flux. Additionally, the study also shows that the influence of diffusion and viscous flow changes with different pressures.
Article
Engineering, Chemical
Kun Cai, Zhen Zhang, Fengshan Wang, Yu Hu, Xudong Wang, Zhicheng Fang, Xiaofang Mao, Zhaopu Yao, Yusong Yu, Haiwang Li
Summary: This study numerically investigated the impinging spray development of a bipropellant pintle injector to optimize the slit/slot geometry design. The VOF and LES methods were employed to capture the gas-liquid interface using the AMR method. Different flowrates, slot numbers, pintle diameters, slot thicknesses, and slot shapes were compared. The results showed that high flowrates and large pintle diameters improved atomization quality and mixing effect. The balance between slit jet and slot jet flow proportion determined the spray development. Dominant slot jets caused a more dispersed spatial distribution, improving combustion efficiency in a limited space. Excessive slot jets weakened atomization quality and mixing effect.
Article
Chemistry, Physical
Jimena Castro-Gutierrez, Erika De Oliveira Jardim, Rafael L. S. Canevesi, Joaquin Silvestre-Albero, Martin Kriesten, Matthias Thommes, Alain Celzard, Vanessa Fierro
Summary: Two micro-mesoporous carbons (DMC and OMC) synthesized by a simple, low-cost, and green method show efficient performance for the separation of C-6 isomers, with OMC exhibiting remarkably high selectivity for the adsorption of nHEX and nHEX + 2 MP. This behavior has not been reported before in carbon materials.
Article
Engineering, Petroleum
Yanling Gao, Keliu Wu, Zhangxin Chen, Jing Li, Qian Li, Xiaohu Dong, Weibing Tian, Yishan Liu, Qingyuan Zhu, Jianfei Bi
Summary: A model for gas transport in nanoscale channels in shale-gas reservoirs is proposed, taking into account the effects of surface/gas interaction and the geometrical termination of nanochannel boundaries. The study shows that surface force and nanoconfinement effect significantly influence gas-flow capacity, and different gas types and channel materials also impact gas transport under varying conditions.
Review
Chemistry, Physical
Rachel Martin, Minkyu Kim, Aravind Asthagiri, Jason F. Weaver
Summary: Late-transition-metal oxides have shown potential as catalysts for converting light alkanes into high-value products through alkane C-H activation. Research on PdO(101), RuO2(110), and IrO2(110) surfaces has revealed that chemically adsorbed alkane sigma-complexes play a crucial role in initiating C-H activation. Understanding the relationship between surface structure and alkane C-H activity is essential for enhancing selectivity in alkane oxidation.
Article
Chemistry, Multidisciplinary
Jelle Vekeman, Daniel Bahamon, Inmaculada Garcia Cuesta, Noelia Faginas-Lago, Jose Sanchez-Marin, Alfredo Sanchez de Meras, Lourdes F. Vega
Summary: The ideal interlayer distance for slit-shaped graphene pores was determined using Grand Canonical Monte Carlo simulations with Improved Lennard-Jones potentials, studying the adsorption behavior of methane, hydrogen and their mixtures in different graphene pore sizes. It was found that an interlayer distance of about twice the van der Waals distance of the adsorbate enhances the adsorbing ability and that graphene structures with slit-shaped pores are effective for adsorbing and separating methane under reasonable working conditions.
Article
Mechanics
Jan Musil, Martin Zatloukal
Summary: This study presents an analysis of the inner boundary of the secondary flow in a rectangular slit channel for long-chain-branched polyethylene melt, and compares the results with laser-Doppler velocimetry data. The results obtained from both methods were very similar, indicating that stress-induced birefringence measurements may be a useful tool for investigating secondary entry flows of polymer melts.
Editorial Material
Chemistry, Physical
Amir H. Farmahini, Khalid Limbada, Lev Sarkisov
Summary: This article examines two definitions of pore volume in microporous crystalline materials, one based on the Gurvich rule and the other based on geometric considerations. The study finds that the pore volume obtained from the Gurvich rule agrees with the geometric volume within a 25% error for approximately 82% of the structures.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
Rong-Guang Xu, Qi Rao, Yuan Xiang, Motong Bian, Yongsheng Leng
Summary: Hybrid GCMC/MD simulations were used to study the adsorption-desorption isotherms of argon molecules confined in nanoscale thickness between commensurate and incommensurate contacts. The mid-density scheme was applied to hysteresis loops to generate equilibrium phases of nanoconfined fluids. Equilibrium structures obtained from GCMC/MD simulations with appropriate chemical potentials can be used as initial configurations for future metadynamics free energy calculations.
Article
Chemistry, Physical
Lumeng Liu, Wenmao Zeng, Shiliang (Johnathan) Tan, Meng Liu, D. D. Do
Summary: The water adsorption behavior on carbonaceous materials is unique and requires a profound understanding of the microscopic process. Experimental results on bimodal micro-mesoporous carbon show different adsorption behaviors at high and low temperatures, which need to be explained from a microscopic perspective. Monte Carlo simulations reveal that the filling of micropores and mesopores is influenced by temperature and thermal fluctuations. These findings provide insights for characterizing bimodal porous carbon through water adsorption.
Article
Chemistry, Physical
Xiaohu Dong, Wenjing Xu, Renjing Liu, Zhangxin Chen, Ning Lu, Wenting Guo
Summary: This study investigates the adsorption and diffusion behavior of shale oil in nanoscale slit nanopores using molecular dynamics simulation. The results show that multicomponent alkanes can form multilayer adsorption states in the nanopores, with heavy components occupying the porewall surface adsorption sites. The adsorption and diffusion behavior is influenced by factors such as fluid composition, nanopore type, and porewall wettability. The study provides important data support for the effective development of shale oil reservoirs.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Multidisciplinary Sciences
Akshay Korde, Byunghyun Min, Elina Kapaca, Omar Knio, Iman Nezam, Ziyuan Wang, Johannes Leisen, Xinyang Yin, Xueyi Zhang, David S. Sholl, Xiaodong Zou, Tom Willhammar, Christopher W. Jones, Sankar Nair
Summary: This study reports the synthesis and structure of single-walled aluminosilicate nanotubes with microporous zeolitic walls, which are assembled using a bolaform structure-directing agent. The unique wall structure, a hybrid of two zeolite structure types, was revealed through high-resolution electron microscopy and diffraction.
Review
Materials Science, Multidisciplinary
Adam Bieniek, Artur P. Terzyk, Marek Wisniewski, Katarzyna Roszek, Piotr Kowalczyk, Lev Sarkisov, Seda Keskin, Katsumi Kaneko
Summary: Recent advances have shown the significant potential of MOFs in cancer diagnostics and treatment, with a vast amount of literature and data requiring systematization. This study aims to consolidate and reflect the latest developments in MOFs applications in medicine, particularly in anticancer therapy, while discussing the potential, challenges, and emerging opportunities in using MOFs for cancer treatment.
PROGRESS IN MATERIALS SCIENCE
(2021)
Article
Energy & Fuels
Tommy R. Powell, James P. Szybist, Flavio Dal Forno Chuahy, Scott J. Curran, John Mengwasser, Allen Aradi, Roger Cracknell
Summary: The octane index (OI) is a new autoignition metric developed to better describe fuel knock resistance over a broader range of engine conditions. Research found that under ACI operation, autoignition behavior is more closely correlated to fuel composition rather than RON and MON tests conditions.
Article
Energy & Fuels
Sandro Gail, Roger F. Cracknell, Benoit Poulet, Guy Lovett, Andrea Festa, Varun Shankar, Rene D. Buettgen, Karl Alexander Heufer
Summary: The study introduces a three-component surrogate formulation, THIP, based on toluene, n-heptane, and isopentane, which can effectively simulate the RON and MON of actual gasoline, while also better matching density, distillation properties, and other volatility parameters. THIP surrogates can fully cover EN228 Summer and Winter gasoline specifications and exhibit excellent matching between ignition delay time and temperature.
Article
Chemistry, Physical
Mauro Luberti, Roberto Mennitto, Stefano Brandani, Giulio Santori, Lev Sarkisov
Summary: This study systematically investigated the adsorption behavior in seven adsorption azeotropes using different models, and found that the RAST-van Laar model consistently showed an average relative deviation below 3% compared to experimental data for both the adsorbed phase composition and the total amount adsorbed.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2021)
Review
Chemistry, Multidisciplinary
Amir H. Farmahini, Shreenath Krishnamurthy, Daniel Friedrich, Stefano Brandani, Lev Sarkisov
Summary: Computational screening methods have revolutionized the discovery and design of new materials and processes, with recent efforts focusing on multiscale and performance-based screening workflows. The objective is to review the current status, potential impact, and challenges of this new approach, providing a practical guide for scientific communities and proposing future directions for the field. Challenges include data availability, model consistency, and reproducibility, with a comprehensive compilation of tools and parameters required for multiscale screening.
Article
Chemistry, Physical
Tianmu Yuan, Amir H. Farmahini, Lev Sarkisov
Summary: The applicability of the lattice model and dynamic mean field theory in studying transport across heterogeneous porous media was explored. By investigating transport through a slit pore model and studying the permeability dependence on pore length and solid-fluid interactions, it was found that flux reaches a maximum as solid-fluid interactions vary. Furthermore, the study was extended to explore transport across heterogeneous slit pore channels composed of two solids with different solid-fluid interaction strengths, demonstrating the usefulness of the models in posing questions on the accuracy and applicability of classical transport theories.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Dmitry N. Lapshin, Andrei Gromov, Eleanor E. B. Campbell, Lev Sarkisov
Summary: This study uses nitrogen physisorption experiments and theoretical analysis to reveal the arrangement of ionic liquids within meso-porous ordered silica SBA-15. It demonstrates that the distribution of ILs inside the pores is sensitive to solid-fluid interactions, leading to different structures as a function of loading. The study recommends MFDFT and lattice models as a powerful framework for interpreting nitrogen sorption behavior in supported ILs.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Engineering, Environmental
Conor Cleeton, Amir H. Farmahini, Lev Sarkisov
Summary: This study investigates how the uncertainty in equilibrium adsorption data and other properties of an adsorbent affects its ranking in carbon capture screening studies. By developing a probabilistic isotherm model and utilizing process optimization and surrogate models, the authors show that the performance of zeolite 13X is better represented by a cloud of possible Pareto fronts rather than a single Pareto front. These findings highlight the importance of considering material-level uncertainty when ranking materials for carbon capture.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Multidisciplinary Sciences
Tianmu Yuan, Lev Sarkisov
Summary: This work offers a computationally efficient theoretical framework to investigate transport phenomena in complex systems such as mixed matrix membranes (MMMs). Using lattice models, a wide variety of heterogeneous, disordered geometries can be constructed. These geometries, combined with the dynamic mean field theory (DMFT), provide insights on the distribution of density and flux in the structures. Preliminary observations suggest that pore blocking effects have a greater impact on the overall transport of the composite system compared to macroscopic models.
ADVANCED THEORY AND SIMULATIONS
(2022)
Editorial Material
Chemistry, Physical
Amir H. Farmahini, Khalid Limbada, Lev Sarkisov
Summary: This article examines two definitions of pore volume in microporous crystalline materials, one based on the Gurvich rule and the other based on geometric considerations. The study finds that the pore volume obtained from the Gurvich rule agrees with the geometric volume within a 25% error for approximately 82% of the structures.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2022)
Article
Chemistry, Physical
Seyed Mohamad Moosavi, Balazs Almos Novotny, Daniele Ongari, Elias Moubarak, Mehrdad Asgari, Oezge Kadioglu, Charithea Charalambous, Andres Ortega-Guerrero, Amir H. Farmahini, Lev Sarkisov, Susana Garcia, Frank Noe, Berend Smit
Summary: A machine learning approach has been developed to accurately predict the heat capacity of materials such as zeolites, metal-organic frameworks, and covalent-organic frameworks, providing an important theoretical basis for carbon capture applications.
Article
Engineering, Environmental
Zijun Deng, Arun Gopalan, Lev Sarkisov
Summary: In this article, a multiscale computational framework is used to design zeolites with competitive performance in post-combustion carbon capture. The properties of the LTA zeolite were modified to produce a wide range of isotherms for carbon capture. Molecular simulations showed that the engineered zeolites could meet the standard requirements for CO2 purity and recovery. The performance of these zeolites can be further improved by modifying the cation composition.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Multidisciplinary Sciences
Felipe Lopes Oliveira, Conor Cleeton, Rodrigo Neumann Barros Ferreira, Binquan Luan, Amir H. Farmahini, Lev Sarkisov, Mathias Steiner
Summary: Grand Canonical Monte Carlo is an important method for molecular-level simulations and assisting the development of nanoporous materials for gas capture. The choice of force field parameters and partial charges can greatly impact the results, but there are few databases available for comprehensive evaluation. This study presents a database of simulations on metal-organic frameworks to provide a comprehensive evaluation of adsorption isotherms.
Article
Chemistry, Physical
Tianmu Yuan, Maria Grazia De Angelis, Lev Sarkisov
Summary: The Robeson bound applies only to kinetics-driven membrane separations, not sorption-driven membrane processes like CO2/N-2 separation, which lacks a theoretical explanation. To understand the limiting behavior of sorption-driven separations, we used a lattice model and mean field theory to study the transport properties of disordered model structures. Our findings show that transport effects are crucial in sorption-driven processes, and perm-selectivity is consistently lower than sorption selectivity, which is an unattainable limit. We explained how transport effects emerge and manifest in sorption-driven processes using basic geometric fragments of the structure.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Conor Cleeton, Felipe Lopes de Oliveira, Rodrigo F. Neumann, Amir H. Farmahini, Binquan Luan, Mathias Steiner, Lev Sarkisov
Summary: The extent to which the ranking of metal organic frameworks (MOFs) for adsorption-based carbon capture and the selection of top performers identified in Pressure Swing Adsorption (PSA) process modelling depend on the choice of forcefields is investigated. CO2 and N-2 adsorption isotherms in 690 MOFs are generated using six typical forcefields, and a systematic uncertainty quantification study is conducted using PSA process-level modelling. The results show that the ranking of MOFs significantly depends on the choice of forcefield, with partial charge assignment being the main source of uncertainty.
ENERGY & ENVIRONMENTAL SCIENCE
(2023)
