Article
Engineering, Chemical
Fanny Thomas, Didier Dalmazzone, Jeffrey F. Morris
Summary: The wetting characteristics of ice-like clathrate hydrates at atmospheric pressure were studied using a new experimental method to measure the contact angle of various liquids. The results showed that the hydrate surface is water-wetting.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Energy & Fuels
Yang Liu, Xiao-Fang Lv, Qian-Li Ma, Shi-Dong Zhou, Bo-Hui Shi, Hui Du, Yun Lei, Peng-Fei Yu, Shang-Fei Song, Jing Gong, Bing-Cai Sun
Summary: This study elucidates the synergistic effect of wax and hydrates and its impact on the operation and transportation safety of offshore petroleum fields. Different plugging scenarios and flow properties were observed in systems with varying wax contents. The presence of wax deteriorated the performance of anti-agglomerant, and the wax deposition layer altered the adhesion and bedding of hydrates, resulting in variations in flow properties and wall deposition state. A physical model for the synergistic deposition of wax and hydrates was presented, which is valuable for risk analysis and blockage prediction.
Article
Chemistry, Multidisciplinary
Guangchun Song, Yuanxing Ning, Penghao Guo, Yuxing Li, Wuchang Wang
Summary: This study revealed the close relationship between the concentration of wax and surfactant and the formation of hydrate shell, water droplet collapse, and hollow-conical hydrate crystals. It was also found that wax molecules can weaken the effectiveness of surfactants, and there exists a critical wax content above which the effectiveness of surfactants is greatly reduced.
Review
Chemistry, Multidisciplinary
Ihtisham Ul Haq, Ali Qasim, Bhajan Lal, Dzulkarnain B. Zaini, Khor Siak Foo, Muhammad Mubashir, Kuan Shiong Khoo, Dai-Viet N. Vo, Eric Leroy, Pau Loke Show
Summary: The formation of gas hydrates is a significant issue in oil and gas pipelines, as they cause blockage and disrupt normal flow. Injecting ionic liquids as hydrate inhibitors is a solution, and imidazolium-based ionic liquids have been found effective. These inhibitors act as thermodynamic inhibitors, hydrate inhibitors, and anti-agglomerates.
ENVIRONMENTAL CHEMISTRY LETTERS
(2022)
Article
Metallurgy & Metallurgical Engineering
Jianxin Zhang, Arshe Said, Bing Han, Marjatta Louhi-Kultanen
Summary: This study investigated the semi-batch evaporative crystallization of CoSO4, revealing the impact of solute on boiling underpressure of CoSO4 solutions at various temperatures and concentrations, and the effects of heating power and mixing speed on the particle size distribution of products.
Article
Chemistry, Multidisciplinary
Yuanyuan Sun, Susan M. Reutzel-Edens, Rajni M. Bhardwaj, Michael F. Doherty
Summary: Crystal morphology modeling of organic molecular solvates and hydrates is largely unexplored due to complex intermolecular interactions and growth units. A mechanistic model was presented to predict the crystal morphology of olanzapine-methanol solvate and olanzapine dihydrate, with binding energy calculations identifying the most probable growth unit clusters. The close agreement between experimentally observed and predicted morphologies supports the utility of the model.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Applied
Qian Liu, Chongwei An, Quntao Huang, Bin Liu, Ruixuan Xu, Sheng Kong, Jiechao Wang, Minchang Wang, Ning Liu
Summary: This study investigates the solubility and thermodynamic properties of FOX-7 in different binary solvent mixtures through experimental and modeling methods. The results show that solubility increases with temperature and mole fraction of solvent, and could potentially lay a foundation for the crystallization and modification of FOX-7.
JOURNAL OF ENERGETIC MATERIALS
(2022)
Article
Engineering, Chemical
C. E. Crestani, A. Bernardo, C. B. B. Costa, M. Giulietti
Summary: The research converted sucrose chord length distribution measured by an online sensor into particle size distribution using an artificial neural network, demonstrating a reliable model which has potential applications in both industrial processes and laboratory studies.
Article
Chemistry, Multidisciplinary
Ariel Yi Hui Chua, Gian Yion Tan, Eunice Wan Qi Yeap, David Millar Walker, Joel M. Hawkins, Saif A. Khan
Summary: In this paper, a well-based microfluidic flow cell platform is presented for rapid and direct measurements of evolving crystal sizes and size-dependent growth rates. The platform allows extraction of time-varying crystal size distributions and estimation of shear and size-dependent growth rates. It can be used as a process development and analytics tool, and can be retrofitted to crystallization vessels for online measurements.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Engineering, Chemical
Yiqian Ma, Michael Svard, Xiong Xiao, Suchithra Ashoka Sahadevan, James Gardner, Richard T. Olsson, Kerstin Forsberg
Summary: This study investigates the recovery of NiSO4 and CoSO4 hydrates from metal sulfate solutions using eutectic freeze crystallization (EFC). Result shows promising potential of EFC as an alternative method for recovering NiSO4 and CoSO4 hydrates.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Crystallography
Manu Garg, Anurag S. Rathore
Summary: The study proposes a DoE-driven quality-by-design approach for anti-solvent crystallization of Dexlansoprazole API, with a control strategy designed to achieve consistency in product quality during API crystallization.
JOURNAL OF CRYSTAL GROWTH
(2021)
Article
Crystallography
Jakob Werner, Jakob Smith, Berthold Stoeger, Werner Artner, Andreas Werner, Peter Weinberger
Summary: Salt hydrates show potential for thermochemical energy storage, but practical applications face challenges. Investigation of different salt hydrates identified materials with high heat storage capacities. Crystal structures of derivatives were determined. In situ X-ray diffraction provided insights into the structural changes during dehydration and rehydration processes.
Article
Chemistry, Multidisciplinary
Anna Olejnicza, Anna Katrusiak, Marcin Podsiadlo, Andrzej Katrusiak
Summary: Under ambient conditions, high nitrogen content compound C6H5N7 forms two concomitant monohydrate polymorphs (alpha-C6H5N7.H2O and beta-C6H5N7.H2O) and anhydrate C6H5N7 from acetone solution. High-pressure recrystallizations produce new forms. The alpha-hydrate can be reversibly compressed to 0.6 GPa, while the beta-hydrate can be compressed to and from 1 GPa. Isochoric recrystallizations above 0.3 GPa preferentially form the alpha-hydrate. Compound C7H7N7 can only be recrystallized from aqueous solution as sesquihydrate C7H7N7 & BULL;1.5H2O. Hydrogen bonds and tandem contacts between azide groups govern the molecular packing in all hydrates.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Energy & Fuels
Ahmed Alhosani, Nagu Daraboina
Summary: The study developed a multiphase simulator to predict asphaltene deposition and validated the robustness of the simulation results. It was found that using single-phase assumption under multiphase conditions led to significant errors, which could result in economic and operational burdens for the oil and gas industry.
JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING
(2021)
Article
Engineering, Chemical
Daniela C. Marques, Carlos L. Bassani, Celina Kakitani, Moises A. Marcelino Neto, Amadeu K. Sum, Rigoberto E. M. Morales
Summary: Measurements of gas hydrate deposition under sheared conditions are analyzed in this study. The experiments focus on methane hydrates and methane-ethane mixtures, examining wall deposition and gas consumption during hydrate formation, and providing mathematical insights.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Thermodynamics
Haolei Yang, Xiaoqiang Bian, Lianguo Wang
Summary: A new association model, CPA-MHV1, combining the SRK equation of state with the CPA equation based on Michelsen's improved Huron-Vidal mixing rule, is developed. The model is used to investigate the vapor-liquid equilibrium of binary mixtures involving CH4, CO2, and H2O, as well as ternary mixtures containing NaCl. The results show that considering the solvation between CO2 and H2O yields the best performance, while CH4 with a pseudo-association scheme has the highest comprehensive prediction performance.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Vikas K. Sinha, Atanu K. Metya, Chandan K. Das
Summary: In this study, the solid-liquid coexistence curve for water was developed using coarse-grained mW and machine-learned ML-BOP water models. The ML-BOP model exhibited lower densities, a broader density-temperature hysteresis loop, and higher free energy compared to the mW model. The pressure dependence fusion curve for both models aligned with previous literature. This analysis demonstrates that the free energy method accurately captures the solid-liquid transformation and the thermodynamic melting point of water.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Curtis Hays Whitson
Summary: This article tells the story of an extraordinary individual who made numerous and valued contributions, portrayed through a few images and short stories.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Joe Hajjar, Sabine Enders
Summary: A generalized theoretical framework is introduced for multicomponent reactive nonuniform systems, combining the modified and generalized Cahn-Hilliard equation with a chemical kinetics model. The framework allows for the modelling and investigation of the combined reaction and diffusion in reactive liquid-liquid systems. It is found that for reacting mixtures with much smaller reaction rates than diffusion rates, the mixture will remain in phase equilibrium upon reaction and the interfacial chemical reaction will not affect the overall system dynamics, which are only influenced by the kinetics of the bulk phases.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Keycianne da Cruz Silva, Leticia Daniela de Souza, Vinicius Azevedo Gomes, Leandro Rodrigues de Lemos
Summary: Phase diagrams of four aqueous two-phase systems were determined experimentally, and conclusions were drawn regarding the effect of temperature on system enthalpy change and the influence of macromolecules on phase separation.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Yuanqing Wu, Shuyu Sun
Summary: The sparse-grid guided PINN training method improves the accuracy of the PINN surrogate model by rearranging collocation points and reduces the training time complexity. Experimental results demonstrate its clear advantages in terms of convergence, stability, and accuracy.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Peter Englezos
Summary: This article discusses the research progress and challenges in the field of canonical clathrate or gas hydrate phase equilibria, as well as the application of computational methods and models. It also explores the potential of machine learning techniques in hydrate and thermodynamic calculations.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Ying-Chieh Hung, Shao-Wei Su, Jia-Wei Yan, Gui-Bing Hong
Summary: In this study, VLE data for five binary systems were measured and successfully correlated using models. The predictive models were used to predict the binary VLE phase diagram and explain the mechanism of separation efficiency. The strength of electrostatic interactions and temperature-dependent separation behavior were determined through the analysis of molecular surface charge distribution.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Matevz Turk, Tomaz Urbic
Summary: By molecular dynamics and Monte Carlo simulations, this study determined the regions and hierarchy of anomalies in a purely repulsive core-softened system. It was found that in two dimensional systems, a size of 100 particles is sufficient for obtaining accurate details.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Adnan Jaradat, Rakan Al-Salman, Abdalla Obeidat
Summary: The vapor-liquid equilibrium of six primary alcohols were studied using molecular dynamics simulations and compared with experimental results. The study found that neglecting the Lennard-Jones interaction significantly reduced the critical temperature values and determining the critical temperature using surface tension gave more accurate results. The TraPPE-UA potential field showed good accuracy in predicting the critical temperature.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Michele Valsecchi, Amparo Galindo, George Jackson
Summary: The thermodynamic properties of aqueous mixtures of polyethylene glycol (PEG) are described using the SAFT-gamma Mie group-contribution equation of state. The model successfully predicts the miscibility gaps in a temperature range and shows good agreement with experimental results.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Roman Tomaschitz
Summary: Analytic closed-form expressions for the liquid and vapor saturation densities defining the coexistence curve are obtained. The coexistence curves of nitrogen, ethene, and sulfur hexafluoride are derived using high-precision data, and the critical power-law scaling of the order parameter and coexistence-curve diameter is examined. The Log-Log slopes of various quantities are used to determine the ideal power-law scaling regime and illustrate the slope evolution in the subcritical regime.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Nivaar Brijmohan, Kuveneshan Moodley, Caleb Narasigadu
Summary: An artificial neural network-based QSPR model was developed to estimate binary interaction parameters for the temperature-dependant form of the NRTL model. This model serves as a supplement to overcome limitations of group contribution methods in solvent screening and has been proven to be effective in improving the robustness of the screening process.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Marco Campestrini, Paolo Stringari, Salem Hoceini
Summary: In this paper, the solubility of benzene in different phases of methane was predicted using the GERG-2008 equation of state and the Gibbs free energy equation. The obtained results were in good agreement with experimental data and emphasized the significance of accurately representing the density of the fluid phase for predicting the solubility of solids in fluids.
FLUID PHASE EQUILIBRIA
(2024)
Article
Thermodynamics
Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, Ioannis G. Economou
Summary: This paper discusses theoretical considerations on electrolyte thermodynamic models for single and mixed solvent solutions. The authors find that there is no consensus among researchers on many fundamental issues in this field. They point out the need to convert electrolyte terms to the framework of the physical model and emphasize the importance of the Born term for liquid-liquid equilibrium calculations.
FLUID PHASE EQUILIBRIA
(2024)