Article
Chemistry, Physical
Wanbo Zhang, Ping Guo, Xingbo Ge, Jianfen Du, Zhouhua Wang
Summary: The solubility of CO2 in cycloalkanes is affected by temperature, pressure, and molecular structure, with solubility decreasing with increasing temperature and increasing with pressure. It is more difficult for CO2 to dissolve in methyl or ethyl substituents compared to CP and CH. Additionally, solubility decreases with increasing carbon number in homologues. The experimental results were correlated with models, showing a maximum average absolute relative deviation of 2.8% and 6.8% for different equations. Excess molar volume of CO2 + cycloalkane mixtures is negative and increases with pressure.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Thermodynamics
Jingyuan Guan, Xuehua Zhang, Huazhou Li
Summary: The translation discusses the significance of isothermal compressibility and isobaric thermal expansivity in petroleum and chemical processes, as well as the development and application of volume translation strategies to enhance prediction accuracy.
FLUID PHASE EQUILIBRIA
(2022)
Article
Chemistry, Physical
Yuri N. Starodubtsev, Vladimir S. Tsepelev
Summary: The relationship between the volumetric thermodynamic coefficients and interatomic bond energy of liquid metals at the melting point was investigated and equations connecting cohesive energy with thermodynamic coefficients were derived using dimensional analysis. These relationships were validated by experimental data for various types of metals. Cohesive energy was found to be proportional to the square root of the ratio of melting point to thermal expansivity. The dependence of bulk compressibility and internal pressure on atomic vibration amplitude was found to be exponential. The highest coefficient of determination in these relationships was observed for metals with high packing density and alkali metals. The contributions of electrons and atomic vibrations to the Gruneisen parameter in liquid metals at their melting point can be calculated.
Article
Chemistry, Multidisciplinary
Gholamhossein Sodeifian, Loubna Nasri, Fariba Razmimanesh, Mohammadamin Abadian
Summary: This study aims to experimentally measure the solubility of teriflunomide in supercritical carbon dioxide and describe the solubility using mathematical models. The results show that the solubility of teriflunomide is strongly dependent on pressure and has a complex relationship with temperature. The model proposed by Sodeifian et al. achieves the lowest deviation.
JOURNAL OF CO2 UTILIZATION
(2022)
Article
Chemistry, Physical
Parisa Jafari, William E. Acree, Abolghasem Jouyban
Summary: The physico-chemical properties of binary mixtures were mathematically represented using the Jouyban-Acree model and compared with other models, with results showing the high accuracy of the Jouyban-Acree model.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Jialin Lei, Jinhyuk Lim, Minseob Kim, Choong-Shik Yoo
Summary: This study presents well-resolved X-ray diffraction data of H2O in different pressure media, clearly resolving the differences between Ice VII and Ice X and accurately determining the B0 values for both, which can provide new constraints for Giant planetary models.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Thermodynamics
Mikhail I. Yagofarov, Andrey A. Sokolov, Boris N. Solomonov
Summary: This study explores the relationship between the volume change of melting and the thermodynamic parameters of fusion for non-hydrogen-bonded aromatic compounds. Linear correlations were established at both the melting temperature and 298.15 K. The research also demonstrates the potential use of crystal density and molecular structure to predict fusion and sublimation enthalpies.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2024)
Article
Thermodynamics
Yixia Xu, Erik Mickoleit, Christiane Thomas, Andreas Jaeger, Cornelia Breitkopf, Ullrich Hesse
Summary: The study introduces a cascade system that can switch between CO2 sublimation cycle and R-23 cycle, allowing direct comparison under the same ambient conditions. By introducing an additional carrier fluid, the heat transfer efficiency of the CO2 sublimation system is improved but there is still potential for further enhancement.
INTERNATIONAL JOURNAL OF REFRIGERATION
(2021)
Article
Chemistry, Analytical
Guo-Hua Feng, Wen-Sheng Chen
Summary: In this study, a piezoelectric micromachined ultrasonic transducer (PMUT) is integrated with a microliter-sized volume-tunable Helmholtz resonator. Experimental results show that the sound pressure level (SPL) and operation bandwidth can be effectively tuned. A modified Helmholtz resonator model is proposed to provide insight into the operation and estimation for optimal design and fabrication.
Article
Thermodynamics
Dong Chen, Zhang Lin, Hongxin Yao, Qing Ni, Hong Ye
Summary: This article studies the effect of using solid propellant to heat CO2, and analyzes the impact of different combustion modes, arrangements, and ambient temperature on pressure and phase change of CO2 through numerical simulation and experimental verification. The results show that using propellants with radial burning and axial arrangement can achieve higher pressure and more supercritical carbon dioxide.
APPLIED THERMAL ENGINEERING
(2022)
Article
Materials Science, Multidisciplinary
Pooja Vyas, A. B. Patel, N. K. Bhatt
Summary: In this study, the effect of pressure and temperature on the elastic and anisotropic properties, solid-solid and solid-liquid structural phase transitions of CaO were investigated using first-principles density functional theory and anharmonic contribution to phonon dynamics. Good agreement was obtained for all properties in the relevant pressure and temperature range. The structural phase diagram was elaborated using a generalized Born elastic criteria and a self-consistent computational scheme was proposed to incorporate the effect of thermal hysteresis into Lindemann's melting law. The findings provide insights into the mechanical properties, phase transitions, and melting behavior of CaO under extreme conditions.
Article
Geosciences, Multidisciplinary
Weigang Shi, Ningyu Sun, Xinyang Li, Zhu Mao, Jin Liu, Vitali B. Prakapenka
Summary: Experimental constraints on the elasticity of ice under high pressure and with NaCl impurities reveal anomalous variations in elastic properties during phase transitions, providing important insights into the internal composition and structure of icy planetary bodies.
GEOPHYSICAL RESEARCH LETTERS
(2021)
Article
Chemistry, Physical
Malia B. Wenny, Nicola Molinari, Adam H. Slavney, Surendra Thapa, Byeongdu Lee, Boris Kozinsky, Jarad A. Mason
Summary: Understanding the factors that govern gas absorption in ionic liquids is crucial for developing high-capacity solvents. Experimental probes and molecular dynamics simulations reveal the relationship between liquid structure and gas absorption properties, providing guidance for designing ionic liquids with high gas solubilities.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Multidisciplinary
Seyedeh Behnaz Varandili, Dragos Stoian, Jan Vavra, Kevin Rossi, James R. Pankhurst, Yannick T. Guntern, Nuria Lopez, Raffaella Buonsanti
Summary: Understanding the compositional and structural features of catalysts controlling selectivity is crucial in chemical reactions. This study leveraged tailored Cu/ZnO precatalysts to identify intrinsic features of CuZn catalysts for CO2 reduction, revealing Cu@CuZn core@shell structures selective for methane and ethanol. Surface alloying and metallic Zn concentration were found to improve ethanol selectivity, with density functional theory explaining the selectivity based on electronic and tandem effects. These findings contribute to the rational tuning of bimetallic catalysts for CO2 reduction towards increased selectivity, especially for alcohols.
Article
Thermodynamics
Xiong Xiao, Liam D. Tenardi, Mirhadi S. Sadaghiani, Ehsan Sadeghi Pouya, Xiaoxian Yang, Saif Al Ghafri, Arman Siahvashi, Tomoya Tsuji, Atsuhiro Yukumoto, Yoshio Seiki, Paul L. Stanwix, Eric F. May
Summary: Measurements of density, heat capacity, and vapour-liquid equilibrium for CO2 + difluoromethane (R32) have been conducted using various instruments and techniques. The results were used to regress the binary interaction parameters in the mixture functions of a thermodynamic model, resulting in noticeable improvements in density description.
INTERNATIONAL JOURNAL OF REFRIGERATION
(2023)
Article
Chemistry, Multidisciplinary
Mijndert van der Spek, Catherine Banet, Christian Bauer, Paolo Gabrielli, Ward Goldthorpe, Marco Mazzotti, Svend T. Munkejord, Nils A. Rokke, Nilay Shah, Nixon Sunny, Daniel Sutter, J. Martin Trusler, Matteo Gazzani
Summary: The role of hydrogen in the energy transition has evolved over the years, and the current focus is on its versatility in aiding the transition to CO2 neutrality. However, strong political support and robust infrastructure design are necessary for the realization of the hydrogen economy. Multiple barriers need to be addressed, including technology development, infrastructure co-creation, policy, market design, and business model development. This article provides a comprehensive understanding of the elements in the hydrogen economy, its current state, and the gaps that need to be filled.
ENERGY & ENVIRONMENTAL SCIENCE
(2022)
Article
Thermodynamics
Yolanda Sanchez-Vicente, J. P. Martin Trusler
Summary: This study reports saturated-phase densities for the CO2 + methylcyclohexane system and compares the results with predictions from two models. The densities were better predicted by the SAFT-gamma Mie model, while the PPR-78 model generally performed better for vapor-liquid equilibrium. This suggests that some parameters of the SAFT-gamma Mie model could be further optimized.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2022)
Article
Energy & Fuels
Yolanda Sanchez-Vicente, J. P. Martin Trusler
Summary: Understanding the phase behavior of (CO2 + water + permanent gas) systems is important for carbon capture and storage (CCS) processes. The experimental and calculated results showed that different models had different prediction capabilities for different systems.
Article
Energy & Fuels
Humera Ansari, Shuwei Gong, J. P. Martin Trusler, Geoffrey Maitland, Ronny Pini
Summary: This study presents a hybrid pore-scale model for gas adsorption in shale, using surrogate surfaces to simulate the behavior. The reliability of the model is verified through comparisons with experimental data. The proposed model can reduce the experimental burden and has general applicability.
Article
Thermodynamics
Ziqing Pan, J. P. Martin Trusler
Summary: Interfacial tension (IFT) is an important property in enhanced oil recovery (EOR) and carbon geological storage (CGS), supporting the interpretation of multiphase flow and wetting behavior and facilitating reservoir simulation. This study investigates the effect of contrast agents on IFT using pendant-drop experiments and modeling, providing quantitative data on IFT between different phases and proposing a workflow for estimating IFT between gas, brine, and doped hydrocarbon systems.
FLUID PHASE EQUILIBRIA
(2022)
Article
Thermodynamics
Ziqing Pan, J. P. Martin Trusler
Summary: Experimental interfacial tensions (IFTs) of CO2 and decane-iododecane mixtures were measured over a wide range of temperatures and pressures. The volume of the hydrocarbon drop initially increased while the IFT decreased before reaching equilibrium values. These observations are significant for understanding the mechanisms of CO2 flooding.
FLUID PHASE EQUILIBRIA
(2023)
Article
Thermodynamics
Ziqing Pan, J. P. Martin Trusler
Summary: The interfacial tensions between hydrocarbon-, water-, and CO2-rich phases were measured and modeled in this study. It was found that the dynamic IFT decreased over time until equilibrium was reached, and the equilibrium IFTs decreased with increasing pressure. The presence of CO2 reduced the system IFT, and a linear relationship between the equilibrium IFT and the CO2 concentration in the water-rich phase was observed. The density gradient theory coupled with the volume translated CPA equation of state accurately predicted the IFTs in the three-phase region.
FLUID PHASE EQUILIBRIA
(2023)
Review
Energy & Fuels
Carsten Wedler, J. P. Martin Trusler
Summary: Biodiesel fuels are comprised of a mixture of different fatty acid esters, which have significant effects on combustion and storage. This study reviews the available experimental data on density and viscosity of fatty acid methyl, ethyl, and butyl esters and identifies gaps in the literature. The research includes 16 different esters from three ester families and provides an overview of generalized models for describing density and viscosity at elevated pressures.
Article
Thermodynamics
Defne Demirdesen, Carsten Wedler, Robert E. Low, J. P. Martin Trusler
Summary: The speed of sound in 1,1-difluoroethene (refrigerant R1132a) was measured using a cylindrical acoustic resonator. The measurements were carried out at temperatures from 193 K to 383 K and pressures up to 85% of the vapour pressure or 3 MPa. The results were compared with a preliminary equation of state for 1,1-difluoroethene, showing deviations within +/- 0.3%.
INTERNATIONAL JOURNAL OF THERMOPHYSICS
(2023)
Article
Thermodynamics
Carsten Wedler, J. P. Martin Trusler
Summary: The speed of sound in helium was measured in a temperature range from 273 to 373 K and pressures from 15 to 100 MPa with an expanded uncertainty from 0.02% to 0.04% (k = 2). A dual-path pulse-echo system was used for the measurements. The results were compared with a reference equation of state and also with predictions based on the virial equation of state, showing agreement within experimental uncertainty.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2023)
Article
Thermodynamics
Sijia Wang, Tong Zhou, Ziqing Pan, J. P. Martin Trusler
Summary: In this study, the diffusion coefficients of N(2)O and H-2 in water were determined using the Taylor dispersion technique under various temperatures and pressures. The results showed that temperature is the most influential factor in determining the diffusion coefficients.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2023)
Article
Engineering, Chemical
Xiaoxian Yang, Christian Hanzelmann, Steffen Feja, J. P. Martin Trusler, Markus Richter
Summary: This study proposes a novel modeling approach for lubricant oils by treating them as quasi-pure fluids and using a minimal set of experimental data for parameter fitting. The results show that this approach provides accurate predictions, with uncertainties of less than 7% for pure or quasi-pure component properties in the liquid phase, and within 8% for all other properties of binary mixtures except for viscosity.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Thermodynamics
Subash Dhakal, Saif Z. S. Al Ghafri, Darren Rowland, Eric F. F. May, J. P. Martin Trusler, Paul L. L. Stanwix
Summary: Knowledge of thermodynamic properties of aqueous solutions of CO2 is crucial for various applications. However, there is a lack of reliable experimental data and the EOS predictions are not reliable, especially for low CO2 concentrations. In this study, we measured speeds of sound in three different aqueous solutions containing CO2. By analyzing the change in sound speeds as functions of composition, pressure, and temperature, we found that dissolution of CO2 in water increases its sound speeds at all conditions. Our sound speed data agree well with the limited available experimental data but deviate from the EOS-CG predictions at certain conditions.
INTERNATIONAL JOURNAL OF THERMOPHYSICS
(2023)
Article
Thermodynamics
Daniel Schick, Qiaoyun Chen, Lennart Hellfajer, Alexander Strangmann, Paul Figiel, J. P. Martin Trusler, Gabriele Sadowski, Christoph Held
Summary: In this study, the CO2 solubility in solvent mixtures containing NMP and water with additional electrolytes was predicted using the ePC-SAFT advanced model, and the predictions matched well with the experimental data. It was found that NMP increased the CO2 solubility while electrolytes caused a salting-out effect on the CO2 solubility. The influence of CO2, NMP, and electrolytes on the kinetics and equilibrium of the esterification reaction was also investigated, with CO2 and NMP showing a negative effect on the kinetics and NMP having a negative influence on the equilibrium.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2023)
Review
Chemistry, Multidisciplinary
Saif ZS. Al Ghafri, Stephanie Munro, Umberto Cardella, Thomas Funke, William Notardonato, J. P. Martin Trusler, Jacob Leachman, Roland Span, Shoji Kamiya, Garth Pearce, Adam Swanger, Elma Dorador Rodriguez, Paul Bajada, Fuyu Jiao, Kun Peng, Arman Siahvashi, Michael L. Johns, Eric F. May
Summary: Hydrogen is an increasingly promising energy carrier in a low-carbon global energy system. Liquid hydrogen is being widely considered for transportation and storage, and it is important to ensure the safety and efficiency of the liquefaction and storage processes for it to be viable. This study provides an overview of the current state of liquid hydrogen technology, including the underlying science and current liquefaction processes, while also discussing the challenges and priorities for next-generation liquid hydrogen technologies and research and development.
ENERGY & ENVIRONMENTAL SCIENCE
(2022)