Article
Physics, Fluids & Plasmas
Projesh Kumar Roy
Summary: This paper studies a classical alternative of exclusion statistics using the maximum entropy methods, and explains the difference between Bose-Einstein statistics and Maxwell-Boltzmann statistics in terms of degree of indistinguishability. The resulting probability distribution function generates real positive values within the parameter range and is intermediate between Fermi-Dirac statistics and Bose-Einstein statistics.
Review
Physics, Multidisciplinary
Gabriel T. Landi, Mauro Paternostro
Summary: Entropy production is a crucial quantity in finite-time thermodynamic processes, serving as a tool to extend thermodynamic considerations to nonequilibrium processes. Despite the lack of a unified theory for entropy production in general processes, progress has been made through frameworks like stochastic thermodynamics and quantum information theory. This has led to the development of a new generation of experiments addressing stochastic thermodynamic processes and the impact of entropy production.
REVIEWS OF MODERN PHYSICS
(2021)
Article
Engineering, Environmental
Hexin Huang, Rongxi Li, Zhou Lyu, Yuhua Cheng, Bangsheng Zhao, Zhenxue Jiang, Yanni Zhang, Fengyang Xiong
Summary: This study investigates the impacts of water molecules on methane adsorption in shale and finds that water molecules can modify the adsorption capacity, thermodynamics, and kinetics of methane adsorption. The presence of water molecules leads to a decrease in methane adsorption capacity, an increase in adsorption heat, a decrease in standard entropy, and a decrease in adsorption rate. This study also provides insights into methane adsorption in the three-dimensional network system of organic matter.
CHEMICAL ENGINEERING JOURNAL
(2022)
Review
Materials Science, Multidisciplinary
Long-Qing Chen, Yuhong Zhao
Summary: The article focuses on the phase-field method as a density-based computational method for modeling and predicting temporal microstructure and property evolution during materials processes. It discusses the connections between phase-field equations and classical thermodynamics, as well as the relationships of continuum phase-field equations at different levels. Additionally, it examines the contributions of long-range interactions to domain structure evolution during phase transformations.
PROGRESS IN MATERIALS SCIENCE
(2022)
Article
Thermodynamics
Weidong Xie, Hua Wang, Veerle Vandeginste, Si Chen, Huajun Gan, Meng Wang, Zhenghong Yu
Summary: This work investigates the thermodynamic and kinetic mechanism of the adsorption difference between CH4 and CO2 in a competitive adsorption system. Experimental data is fitted using multiple models to characterize the adsorption properties, and the influence of temperature, pressure, shale properties, and pore structure is discussed.
Article
Chemistry, Multidisciplinary
Xidong Du, Dongdong Pang, Yuan Zhao, Zhenkun Hou, Hanglong Wang, Yugang Cheng
Summary: This study examines the adsorption characteristics of CO2, N-2, and CH4 on kaolinite clay and investigates the effects of temperature, separation coefficients, and spontaneity on the adsorption behavior.
ARABIAN JOURNAL OF CHEMISTRY
(2022)
Article
Engineering, Environmental
Jiayin Zhang, Yongde Ma, Wenquan Wu, Zhenping Cai, Yanning Cao, Kuan Huang, Lilong Jiang
Summary: Carboxylic functionalized mesoporous polymers synthesized through a one-pot solvothermal route exhibit fast, efficient, and selective adsorption of NH3. The mesoporous structure and acidic site concentration of these polymers can be adjusted, and the NH3 adsorption is highly reversible.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Yinghao Sun, Y. Frank Cheng
Summary: In this study, thermodynamic analyses were conducted to investigate hydrogen generation and adsorption on pipeline steels, revealing that dissociative adsorption is thermodynamically feasible over a wide range of temperature and pressure conditions, with increased hydrogen partial pressure and elevated temperature favoring the process. The stability of hydrogen adsorption differs at various sites on steel surfaces, with factors such as coverage, external pressure, and temperature influencing the process.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Inorganic & Nuclear
Ellan K. Berdichevsky, Victoria A. Downing, Riley W. Hooper, Nathan W. Butt, Devon T. McGrath, Laurie J. Donnelly, Vladimir K. Michaelis, Michael J. Katz
Summary: Molecular sieving is an effective solution for environmental remediation. The synthesis and characterization of two metal-organic frameworks (MOFs) with ultramicropores suitable for molecular sieving are explored. The study reveals that subtle changes in the pore aperture of a framework can drastically affect its adsorption selectivity and separation selectivity.
INORGANIC CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Daniel K. Hoffmann, Vijay Pal Singh, Thomas Paintner, Manuel Jaeger, Wolfgang Limmer, Ludwig Mathey, Johannes Hecker Denschlag
Summary: Researchers demonstrate the variation of second sound wave in the crossover from Bose-Einstein condensate to Bardeen-Cooper-Schrieffer superfluid using ultracold fermionic Li-6 atoms with tunable interactions. The speed of second sound varies only slightly in this crossover regime, providing deeper insight into the propagation of sound waves. The measurement results are compared with classical-field simulations to aid in the interpretation of experiments.
NATURE COMMUNICATIONS
(2021)
Review
Chemistry, Multidisciplinary
Jie-Peng Zhang, Dong-Dong Zhou
Summary: This Account discusses the role of flexibility of MOFs for adsorptive separation, mainly from the thermodynamic and kinetic points of view. Different types of flexibility, such as guest-driven structural transformations and gating flexibility, can be utilized to achieve specific adsorption/separation behaviors like molecular sieving and inversed temperature dependence.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Chemistry, Physical
John R. Edison, Rebecca L. Siegelman, Zdenek Preisler, Joyjit Kundu, Jeffrey R. Long, Stephen Whitelam
Summary: Diamine-appended metal-organic frameworks (MOFs) exhibit cooperative adsorption of CO2, leading to abrupt changes in CO2 occupancy with pressure or temperature, accompanied by hysteresis. The hysteresis, however, is attributed to CO2 chain polymerization within one-dimensional channels in the MOF, rather than a first-order phase transition, as observed in simulated microscopic models. This provides a physical understanding of the unique behavior in this class of industrially important materials.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Physics, Multidisciplinary
Akram Touil, Baris Cakmak, Sebastian Deffner
Summary: This study investigates the potential of utilizing quantum entanglement to extract thermodynamic work by analyzing bipartite quantum systems with locally thermal states. The results demonstrate that the quantum mutual information contributes to the extractable work, providing insights into the thermodynamic value of quantum correlations.
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
(2022)
Article
Engineering, Chemical
Jiaming Xu, Francisco R. R. Hung
Summary: Classical molecular dynamics (MD) simulations were conducted to investigate the separation of carbon dioxide and methane using deep eutectic solvents (DES) ethaline in graphite and titania slit pores of different sizes. The results showed that the ratio of ethylene glycol, pore size, and pore wall material significantly influenced the gas separation performance. Confinement effects improved the solubility selectivity, while the diffusivity selectivity remained similar to bulk systems. Interaction energies and local density profiles provided insight into the absorption and diffusivity of gases in the systems.
Article
Physics, Multidisciplinary
F. Lucco Castello, P. Tolias, T. Dornheim
Summary: Bridge functions, extracted from molecular dynamics simulations, are incorporated into theoretical descriptions, leading to unprecedented agreement with simulations in classical and quantum plasma liquids.
Article
Engineering, Chemical
Yu-Jeng Lin, Cheng-Ju Hsieh, Chau-Chyun Chen
Summary: This study introduces an association-based activity coefficient model that significantly enhances the accuracy of the eNRTL model for electrolyte solutions. The model shows great potential as a next-generation model for electrolyte solutions, accurately predicting activity coefficients and osmotic coefficients for various aqueous systems.
Article
Engineering, Chemical
Pradeep Vyawahare, Hla Tun, Mark W. Vaughn, Chau-Chyun Chen
Summary: The BET isotherm accounts for the adsorption of the first layer as an equilibrium chemical reaction and the adsorption of subsequent layers as a condensation-evaporation process. By accurately representing pure component adsorption isotherms, it facilitates the accurate estimation of monolayer adsorption capacity and corresponding adsorbent surface area.
Article
Thermodynamics
Tianyu Chen, Soraya Honarparvar, Danny Reible, Chau-Chyun Chen
Summary: The study introduces a comprehensive thermodynamic model based on the eNRTL activity coefficient equation for accurate calculation of calcium carbonate scaling in highly saline produced waters. The model is capable of accurately calculating all phase equilibria and calorimetric properties under high temperature and saturation conditions.
FLUID PHASE EQUILIBRIA
(2022)
Article
Engineering, Chemical
Cheng-Hsiu Yu, Yu-Jeng Lin, David Shan-Hill Wong, Chau-Chyun Chen
Summary: This study presents a first-principle process simulation model for the chemical absorption of CO2 with MEA aqueous solutions using RPB. The model accurately simulates the phase and chemical equilibria, the heat and mass transfer, the reactions between MEA and CO2, and the RPB hydraulics. The reaction rate constant is found to be the controlling step with the greatest potential to enhance CO2 absorption performance in RPB.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Thermodynamics
Yuan Li, Chau-Chyun Chen
Summary: Thermodynamic modeling of aqueous polyelectrolyte solutions with mixed-valent counterions is performed using the polyelectrolyte Nonrandom Two-liquid activity coefficient model. A modified Delocalized Binding Theory is proposed to determine the polyion condensation fractions of the mixed counterions, taking into account the electrostatic binding, dissociation entropy, and electrostatic interactions. The model successfully correlates experimental data for various aqueous polyelectrolyte systems with mixed-valent counterions.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2022)
Article
Chemistry, Physical
Sheik Tanveer, Chau-Chyun Chen
Summary: A comprehensive thermodynamic model is presented to investigate the swelling and salt partitioning of PNIPAM hydrogels in aqueous NaCl solutions. The results show the root cause for hydrogel deswelling in high concentration NaCl solution and the dominant factor for salt partitioning.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Usman Hamid, Pradeep Vyawahare, Hla Tun, Chau-Chyun Chen
Summary: This work presents a comprehensive thermodynamic model for both pure component isotherms and mixed-gas adsorption equilibria. The model properly captures the characteristics of mixed-gas adsorption equilibria by considering competitive adsorption on the adsorbent surface and using activity coefficient calculations. The model has been validated and compared, showing higher accuracy and applicability compared to other models.
Article
Chemistry, Physical
Usman Hamid, Pradeep Vyawahare, Chau-Chyun Chen
Summary: This work presents the estimation of isosteric heat of adsorption as calculated from generalized Langmuir (gL) isotherm coupled with Clausius-Clapeyron expression for pure component and mixed-gas adsorption equilibria. The estimated isosteric heat of adsorption is validated against experimental data and compared with classical Langmuir (cL), Toth isotherm, and Ideal Adsorbed Solution Theory (IAST). The comparison shows that gL outperforms cL and Toth for pure component adsorption and IAST for mixed-gas adsorption, capturing the loading dependence and composition dependence for isosteric heat of adsorption reliably.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2023)
Article
Engineering, Chemical
Yu-Jeng Lin, Chau-Chyun Chen
Summary: This work presents an electrical double layer (EDL) model for capacitive deionization (CDI) by intercorrelating the salt adsorption, the electrode voltage, and the surface charge density. The counterion condensation is considered a crucial contribution to salt adsorption because of the high surface charge density in the charged micropores. The EDL model accurately correlates the NaCl salt adsorption and electrode voltage with various surface charge densities and well predicts the salt adsorption in a wide range of external salt concentrations.
Article
Thermodynamics
Cheng-Ju Hsieh, Toni E. Kirkes, Yu-Jeng Lin, Chau-Chyun Chen
Summary: This study utilizes the association electrolyte nonrandom two-liquid activity coefficient model to predict thermodynamic properties of aqueous lithium electrolyte solutions. The model accurately represents experimental data and investigates the effect of anions on solution non-ideality.
FLUID PHASE EQUILIBRIA
(2023)
Article
Engineering, Chemical
Michael D. Sees, Usman Hamid, Yinka Otulana, Chau-Chyun Chen
Summary: Mixed-gas adsorption is an active research area, and the generalized Langmuir (gL) isotherm has been proposed as a new model for heterogeneous adsorbents. In this study, gL isotherm is compared with the Dual-Process Langmuir isotherm and the Loading Ratio Correlation, which are considered standard models. The comparison is based on their theoretical roots, interpretations, and representation of equilibrium loading and isosteric enthalpy for different mixtures of adsorbates.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Pradeep Vyawahare, Usman Hamid, Michael D. Sees, Chau-Chyun Chen
Summary: This study investigates the spreading pressure dependence of mixed-gas adsorption equilibria using the generalized Langmuir isotherm, taking into account surface heterogeneity and temperature effects.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Chi-Ta Yang, Ishan Pandey, Dan Trinh, Chau-Chyun Chen, Joshua D. Howe, Li-Chiang Lin
Summary: This study introduces ab initio neural network force fields with physically motivated features to accurately describe adsorbate-adsorbent interactions in metal-organic frameworks with open-metal sites, for both nonpolar and polar molecules. The effects of neural network architecture and features on the development of accurate models are also investigated.
MATERIALS ADVANCES
(2022)
