Article
Thermodynamics
Bennett D. Marshall, Constantinos P. Bokis
Summary: A new approach is developed for the cross-association of non-self-associating oxygenates with carbonyl oxygens within polar PC-SAFT. By adjusting hydrogen bonding parameters and binary interaction parameters, accurate phase behavior between these two types of molecules can be reproduced.
FLUID PHASE EQUILIBRIA
(2021)
Review
Energy & Fuels
Nurzhan Seitmaganbetov, Nima Rezaei, Ali Shafiei
Summary: This paper systematically reviews the use of the perturbed-chain statistical associating fluid theory equation of state (PC-SAFT) for thermodynamic modeling in asphaltene phase behavior simulation. It highlights the introduction of the SAFT EoS and its modified version, PC-SAFT EoS, and discusses the effects of temperature and pressure variations on asphaltene precipitation models. The study also addresses the issue of erroneous behavior of PC-SAFT models at low temperatures and presents approaches to deal with such problems, as well as examines the impact of other modeling aspects on accuracy.
Article
Engineering, Chemical
Fabian Huxoll, Anna Kampwerth, Thomas Seidensticker, Dieter Vogt, Gabriele Sadowski
Summary: Solvents have a significant impact on the phase behavior and kinetics of chemical reactions, especially for complex reactions in solvent mixtures. This study proposes a thermodynamic approach to predict the effects of solvents on both reaction rates and phase behavior, which was successfully applied to the hydroaminomethylation of 1-decene. The predicted results were in good agreement with experimental data. This method can greatly reduce the experimental effort required.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Polymer Science
Vadim Warshavsky, Marcelo Marucho
Summary: This article introduces a novel density functional theory for polydisperse, semiflexible cytoskeleton filaments which considers the equilibrium polymerization kinetics, filament distributions, and electrostatic interactions. Thermodynamic properties of actin filaments in electrolyte solutions were characterized, and phase diagrams were compared with in vitro experiments.
Article
Engineering, Chemical
Zhengxing Dai, Lei Wang, Zhida Zuo, Jing Fan, Xiaohua Lu, Xiaoyan Ji
Summary: In this study, the size and energy parameters of the PC-SAFT model were predicted based on the COSMO-RS results. The relationships between the PC-SAFT parameters and COSMO-RS results were obtained in three cases, with Case 2 showing the best prediction capacity. Furthermore, the new PC-SAFT parameters were used to predict the densities and vapor pressures of representative substances.
Article
Multidisciplinary Sciences
Samane Zarei Mahmoudabadi, Gholamreza Pazuki
Summary: The study developed a predictive type of PC-SAFT EOS by incorporating COSMO computations to determine physical adjustable inputs. Testing showed high reliability of the proposed predictive PC-SAFT EOS model in predicting solubility and partition coefficients.
SCIENTIFIC REPORTS
(2021)
Article
Engineering, Chemical
Mahboubeh Mousavian, Mehdi Assareh
Summary: This study combines Flory-Huggins (FH) solution theory with two equations of state (Peng-Robinson (PR) and perturbed chain statistical associating fluid theory (PC-SAFT)) for modeling phase behavior and predicting asphaltene precipitation. The modeling considers the pseudo-liquid asphaltene-rich phase and uses a polydisperse (PD) approach for characterization. The accuracy of the predictions for different fluid properties is compared to literature values, showing good performance of the proposed models.
BRAZILIAN JOURNAL OF CHEMICAL ENGINEERING
(2023)
Article
Chemistry, Physical
Tobias Eckert, Matthias Schmidt, Daniel de las Heras, Daniel de las Heras
Summary: Both polydispersity and the presence of a gravitational field are important factors in colloidal experiments. This study extends sedimentation path theory to investigate the sedimentation-diffusion-equilibrium of a mass-polydisperse colloidal system, shedding light on the interplay between gravity and polydispersity in sedimentation experiments.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Engineering, Chemical
Xinyu Liao, Ke Zheng, Gang Wang, Yong Yang, Yongwang Li, Marc-Olivier Coppens
Summary: Specific ionic liquids have potential as alternative solvents for CO2 capture due to their superior properties. However, their high viscosity compared to conventional solvents can limit their industrial application. The viscosity can be reduced by adding co-solvents.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Chemistry, Physical
Ilya Polishuk, Asaf Chiko, Esteban Cea-Klapp, Jose Matias Garrido
Summary: This study examines the capabilities of CP-PC-SAFT and SAFT-VR-Mie models to predict phase equilibria in different ionic liquid systems. The results show that both models exhibit robust predictive capacities, although their performance varies in different systems.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Thermodynamics
Ali Kariman Moghaddam, Saeid Jamshidi
Summary: One important problem in the upstream flow assurance community is the precipitation and deposition of asphaltene, which seriously affects the economics of oil production. In this research, the PC-SAFT EOS model is used to simulate asphaltene behavior, and a new method is proposed to characterize the injection fluid.
FLUID PHASE EQUILIBRIA
(2022)
Article
Medicine, Research & Experimental
Martin Klajmon
Summary: This study thoroughly benchmarks two popular thermodynamic models, PC-SAFT and COSMO-RS, for predicting the solubility of active pharmaceutical ingredients (APIs) in pure solvents. The results show that COSMO-RS outperforms PC-SAFT both qualitatively and quantitatively, even though COSMO-RS does not rely on experimental data. Interestingly, both models were found to often incorrectly predict the direction of deviations from ideality.
MOLECULAR PHARMACEUTICS
(2022)
Article
Chemistry, Physical
Tianwen Luo, Reza Shariyati
Summary: In this study, the solubility parameters of three families of ionic liquids (ILs) were predicted using the PCSAFT equation of state (EoS). The effect of association interaction between ILs molecules on solubility parameters was investigated. Four scenarios were considered to optimize the model parameters. The results showed that the PC-SAFT EoS satisfactorily predicted the solubility parameters of ILs, making it a valuable tool for engineers in solvent selection and process design.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Chemical
Ian H. Bell, Ulrich K. Deiters
Summary: Superancillary equations have been developed for the PC-SAFT equation of state, which accurately represent densities for vapor-liquid equilibria of nonpolar pure fluids. These equations outperform iterative calculations in terms of accuracy and speed, and they are reliable over the entire temperature range. The functions have been made user-friendly by packaging them into a Python package available on PYPI.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Engineering, Chemical
Fellipe C. de Oliveira, Paulo L. C. Lage, Paulo Couto
Summary: This study compared three classical lumping methods and Lage's re-characterization method for representing the ������7+ fraction of hydrocarbon mixtures with fewer pseudo-components. Two gas condensates, whose compositions are available in the literature, were used for the analysis. Regardless of the thermodynamic model, the PC-SAFT equation of state was chosen to model the mixtures. The results showed that Lage's method had the best representation of the thermodynamic properties of the original mixtures, requiring only half the pseudo-components compared to other methods for similar accuracy in representing the ������7+ fraction.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Engineering, Chemical
Walter G. Chapman, Wael A. Fouad
Summary: This study presents a novel theoretical approach to calculate activity coefficients, allowing for faster phase equilibrium calculations. By developing an activity coefficient model, excellent experimental data consistency is achieved in mixtures dominated by self-assembly, solvation, and dipolar interactions. The suggested method shows potential in practice for improving simulation accuracy and speed.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Chemistry, Physical
Shun Xi, Yiwei Zhu, Jinxin Lu, Walter G. Chapman
Summary: This paper examines the self-assembly behavior of block copolymer melts and solutions with two-dimensional density inhomogeneity using modified inhomogeneous statistical associating fluid theory (iSAFT). It proposes a real-space combinatorial screening method to map out phase diagrams and studies the effects of compressibility, solvent selectivity, and block copolymer molecular architecture on self-assembly behavior.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Correction
Chemistry, Physical
Philip M. Singer, Arjun Valiya Parambathu, Xinglin Wang, Dilip Asthagiri, Walter G. Chapman, George J. Hirasaki, Marc Fleury, Kalina Ranguelova
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Editorial Material
Chemistry, Physical
Arjun Valiya Parambathu, Thiago J. Pinheiro dos Santos, Walter G. Chapman, Dilipkumar N. Asthagiri
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Engineering, Chemical
Mohammed M. Alajmi, Caleb J. Sisco, Mohammed I. L. Abutaqiya, Francisco M. Vargas, Walter G. Chapman
Summary: The cubic-plus-chain (CPC) equation of state combines the classical cubic equation of state with the chain term from statistical associating fluid theory, allowing it to model both short-chain and long-chain compounds. The model can be modified and has been successfully used to simulate the phase equilibria of various mixtures.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Engineering, Chemical
Ahsan Kamil, Wael A. Fouad, Sumnesh K. Gupta, Walter G. Chapman
Summary: In this study, the Polar PC-SAFT and UNIQUAC models were used to model the VLE and excess properties of solvating mixtures. While UNIQUAC struggled in capturing the highly nonlinear function of activity coefficient curves, Polar PC-SAFT successfully predicted the distribution of hydrogen bonds and excess properties in the systems studied.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Engineering, Chemical
Carl T. Lira, J. Richard Elliott, Sumnesh Gupta, Walter G. Chapman
Summary: Association and complex formation are important factors in nonidealities of phase equilibrium modeling. Models based on Wertheim's association theory offer advantages and can overcome limitations of current models. Infinite dilution activity coefficients provide insights into liquid phase nonidealities. A systematic procedure is needed to characterize association parameters for broader implementation of these models.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Editorial Material
Engineering, Chemical
Sumnesh Gupta, J. Richard Elliott, Andrejs Anderko, Jacob Crosthwaite, Walter G. Chapman
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Engineering, Chemical
Walter G. Chapman, Wael A. Fouad
Summary: This paper presents a general relationship for the excess chemical potential to develop activity coefficient models from free energy perturbation theory. The Flory-Huggins theory is explained and the accuracy of the approach when there is a volume change on mixing is discussed. The result has implications in coarse-graining strategies for mesoscale modeling. Corrections for molecular size and shape, multiple association sites, multiple polar functional groups, and polarizability are also presented. The activity coefficient model is applicable to mixtures containing polar, polarizable, and associating components, and has several advantages such as known accuracy and smooth transition to the fugacity coefficient approach when necessary.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Engineering, Chemical
Jinxin Lu, Andres Gonzalez de Castilla, Simon Mueller, Shun Xi, Walter G. Chapman
Summary: Alcohols are commonly used additives in surfactant self-assembling systems and their effect on these systems is complex. They can act as cosolvents by altering solvent properties and as cosurfactants by coaggregating with surfactants. Two molecular theories, iSAFT and COSMOplex, can accurately predict the effect of different alcohols on micellar structure and critical micelle concentration.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Rohan S. Adhikari, Arjun Valiya Parambathu, Walter G. Chapman, Dilipkumar N. Asthagiri
Summary: Calculating the hydration free energy of macromolecules has always been a challenge, but with the development of molecular quasi-chemical theory (QCT), it is now possible to calculate it within all-atom simulations. This study compares the results obtained using QCT with predictions from implicit solvent models and reveals the importance of cooperativity in hydration. The deviations between implicit and explicit solvent results highlight the limitations of additive models.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Arjun Valiya Parambathu, Walter G. Chapman, George J. Hirasaki, Dilipkumar Asthagiri, Philip M. Singer
Summary: In this study, atomistic MD simulations were used to investigate the effects of nanoconfinement on the 1H NMR relaxation times T1 and T2 of heptane in kerogen. The results show that confinement plays an important role in reducing T1 by -3 orders of magnitude, in agreement with experimental measurements. For T2, confinement breaks spatial isotropy and gives rise to residual dipolar coupling, leading to a -5 orders of magnitude reduction compared to bulk heptane. Using the simulated T2, the surface relaxivity was calibrated to predict the pore-size distribution of organic nanopores in kerogen without additional experimental data.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Review
Engineering, Chemical
Sumnesh Gupta, J. Richard Elliott, Andrzej Anderko, Jacob Crosthwaite, Walter G. Chapman, Carl T. Lira
Summary: This paper reviews and updates the status of thermophysical property needs in the chemical industry, with reference to similar observations made 20 years ago. It draws on a series of symposia held in conjunction with the American Institute of Chemical Engineers (AIChE) national meetings and incorporates the authors' experiences and references from a recent special issue of Ind. Eng. Chem. Res. It discusses the trend towards more rigorous molecular methods and the continued use of empirical methods through sophisticated correlations. The paper also highlights gaps in experimental data, the need for estimation methods and model validation, and the identification of new needs in estimation, modeling, and measurements.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Arjun Valiya Parambathu, Walter G. Chapman, George J. Hirasaki, Dilipkumar Asthagiri, Philip M. Singer
Summary: This study investigates the effects of nanoconfinement on the 1H NMR relaxation times (T1 and T2) of heptane in kerogen using atomistic MD simulations. The results show that confinement plays an important role in reducing T1 by three orders of magnitude, in agreement with experimental measurements of heptane dissolved in kerogen. In addition, confinement breaks spatial isotropy and gives rise to residual dipolar coupling, leading to a five orders of magnitude reduction in T2. The simulated T2 is used to calibrate the surface relaxivity and predict the pore-size distribution of the organic nanopores in kerogen.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Thiago J. Pinheiro J. dos Santos, Arjun Valiya Parambathu, Carla C. Fraenza, Casey Walsh, Steve G. Greenbaum, Walter G. Chapman, Dilip Asthagiri, Philip M. Singer
Summary: In this study, the effects of temperature and concentration on r(1) of the Gd3+-aqua complex were investigated using molecular dynamics simulations and measurements. By expanding the autocorrelation function and determining the thermal activation energies, new insights into the molecular-scale physics of r(1) were revealed.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Energy & Fuels
Yingna Du, Chen Huang, Wei Jiang, Qiangwei Yan, Yongfei Li, Gang Chen
Summary: In this study, anionic surfactants modified hydrotalcite was used as a flow improver for crude oil under low-temperature conditions. The modified hydrotalcite showed a significant viscosity reduction effect on crude oil. The mechanism of the modified hydrotalcite on viscosity and pour point of crude oil was explored through characterization and analysis of the modified hydrotalcite and oil samples.
Article
Energy & Fuels
Mohammad Saeid Rostami, Mohammad Mehdi Khodaei
Summary: In this study, a hybrid structure, MIL-53(Al)@MWCNT, was synthesized by combining MIL-53(Al) particles and -COOH functionalized multi-walled carbon nanotube (MWCNT). The hybrid structure was then embedded in a polyethersulfone (PES) polymer matrix to prepare a mixed matrix membrane (MMM) for CO2/CH4 and CO2/N2 separation. The addition of MWCNTs prevented MIL-53(Al) aggregation, improved membrane mechanical properties, and enhanced gas separation efficiency.
Article
Energy & Fuels
Yunlong Li, Desheng Huang, Xiaomeng Dong, Daoyong Yang
Summary: This study develops theoretical and experimental techniques to determine the phase behavior and physical properties of DME/flue gas/water/heavy oil systems. Eight constant composition expansion (CCE) tests are conducted to obtain new experimental data. A thermodynamic model is used to accurately predict saturation pressure and swelling factors, as well as the phase boundaries of N2/heavy oil systems and DME/CO2/heavy oil systems, with high accuracy.
Article
Energy & Fuels
Morteza Afkhamipour, Ebad Seifi, Arash Esmaeili, Mohammad Shamsi, Tohid N. Borhani
Summary: Non-conventional amines are being researched worldwide to overcome the limitations of traditional amines like MEA and MDEA. Adequate process and thermodynamic models are crucial for understanding the applicability and performance of these amines in CO2 absorption, but studies on process modeling for these amines are limited. This study used rate-based modeling and Deshmukh-Mather method to model CO2 absorption by DETA solution in a packed column, validated the model with experimental data, and conducted a sensitivity analysis of mass transfer correlations. The study also compared the CO2 absorption efficiency of DETA solution with an ionic solvent [bmim]-[PF6] and highlighted the importance of finding optimum operational parameters for maximum absorption efficiency.
Article
Energy & Fuels
Arastoo Abdi, Mohamad Awarke, M. Reza Malayeri, Masoud Riazi
Summary: The utilization of smart water in EOR operations has gained attention, but more research is needed to understand the complex mechanisms involved. This study investigated the interfacial tension between smart water and crude oil, considering factors such as salt, pH, asphaltene type, and aged smart water. The results revealed that the hydration of ions in smart water plays a key role in its efficacy, with acidic and basic asphaltene acting as intrinsic surfactants. The pH also influenced the interfacial tension, and the aged smart water's interaction with crude oil depended on asphaltene type, salt, and salinity.
Article
Energy & Fuels
Dongao Zhu, Kun Zhu, Lixian Xu, Haiyan Huang, Jing He, Wenshuai Zhu, Huaming Li, Wei Jiang
Summary: In this study, cobalt-based metal-organic frameworks (Co-based MOFs) were used as supports and co-catalysts to confine the NHPI catalyst, solving the leaching issue. The NHPI@Co-MOF with carboxyl groups exhibited stronger acidity and facilitated the generation of active oxygen radicals O2•, resulting in enhanced catalytic activity. This research provides valuable insights into the selection of suitable organic linkers and broadens the research horizon of MOF hybrids in efficient oxidative desulfurization (ODS) applications.
Article
Energy & Fuels
Edwin G. Hoyos, Gloria Amo-Duodu, U. Gulsum Kiral, Laura Vargas-Estrada, Raquel Lebrero, Rail Munoz
Summary: This study investigated the impact of carbon-coated zero-valent nanoparticle concentration on photosynthetic biogas upgrading. The addition of nanoparticles significantly increased microalgae productivity and enhanced nitrogen and phosphorus assimilation. The presence of nanoparticles also improved the quality of biomethane produced.
Article
Energy & Fuels
Yao Xiao, Asma Leghari, Linfeng Liu, Fangchao Yu, Ming Gao, Lu Ding, Yu Yang, Xueli Chen, Xiaoyu Yan, Fuchen Wang
Summary: Iron is added as a flocculant in wastewater treatment and the hydrothermal carbonization (HTC) of sludge produces wastewater containing Fe. This study investigates the effect of aqueous phase (AP) recycling on hydrochar properties, iron evolution and environmental assessment during HTC of sludge. The results show that AP recycling process improves the dewatering performance of hydrochar and facilitates the recovery of Fe from the liquid phase.
Article
Energy & Fuels
He Liang, Tao Wang, Zhenmin Luo, Jianliang Yu, Weizhai Yi, Fangming Cheng, Jingyu Zhao, Xingqing Yan, Jun Deng, Jihao Shi
Summary: This study investigated the influence of inhibitors (carbon dioxide, nitrogen, and heptafluoropropane) on the lower flammability limit of hydrogen and determined the critical inhibitory concentration needed for complete suppression. The impact of inhibitors on explosive characteristics was evaluated, and the inhibitory mechanism was analyzed with chemical kinetics. The results showed that with the increase of inhibitor quantity, the lower flammability limit of hydrogen also increased. The research findings can contribute to the safe utilization of hydrogen energy.
Article
Energy & Fuels
Zonghui Liu, Zhongze Zhang, Yali Zhou, Ziling Wang, Mingyang Du, Zhe Wen, Bing Yan, Qingxiang Ma, Na Liu, Bing Xue
Summary: In this study, high-performance solid catalysts based on phosphotungstic acid (HPW) supported on Zr-SBA-15 were synthesized and evaluated for the one-pot conversion of furfural (FUR) to γ-valerolactone (GVL). The catalysts were characterized using various techniques, and the ratio of HPW and Zr was found to significantly affect the selectivity of GVL. The HPW/Zr-SBA-15 (2-4-15) catalyst exhibited the highest GVL yield (83%) under optimized reaction conditions, and it was determined that a balance between Bronsted acid sites (BAS) and Lewis acid sites (LAS) was crucial for achieving higher catalytic performance. The reaction parameters and catalyst stability were also investigated.
Article
Energy & Fuels
Michael Stoehr, Stephan Ruoff, Bastian Rauch, Wolfgang Meier, Patrick Le Clercq
Summary: As part of the global energy transition, an experimental study was conducted to understand the effects of different fuel properties on droplet vaporization for various conventional and alternative fuels. The study utilized a flow channel to measure the evolution of droplet diameters over time and distance. The results revealed the temperature-dependent effects of physical properties, such as boiling point, liquid density, and enthalpy of vaporization, and showed the complex interactions of preferential vaporization and temperature-dependent influences of physical properties for multi-component fuels.
Article
Energy & Fuels
Yuan Zhuang, Ruikang Wu, Xinyan Wang, Rui Zhai, Changyong Gao
Summary: Through experimental validation and optimization of the chemical kinetic model, it was found that methanol can accelerate the oxidation reaction of ammonia, and methanol can be rapidly oxidized at high concentration. HO2 was found to generate a significant amount of OH radicals, facilitating the oxidation of methanol and ammonia. Rating: 7.5/10.
Article
Energy & Fuels
Radwan M. EL-Zohairy, Ahmed S. Attia, A. S. Huzayyin, Ahmed I. EL-Seesy
Summary: This paper presents a lab-scale experimental study on the impact of diethyl ether (DEE) as an additive to waste cooking oil biodiesel with Jet A-1 on combustion and emission features of a swirl-stabilized premixed flame. The addition of DEE to biodiesel significantly affects the flame temperature distribution and emissions. The W20D20 blend of DEE, biodiesel, and Jet A-1 shows similar flame temperature distribution to Jet A-1 and significantly reduces UHC, CO, and NOx emissions compared to Jet A-1.
Article
Energy & Fuels
Jiang Bian, Ziyuan Zhao, Yang Liu, Ran Cheng, Xuerui Zang, Xuewen Cao
Summary: This study presents a novel method for ammonia separation using supersonic flow and develops a mathematical model to investigate the condensation phenomenon. The results demonstrate that the L-P nucleation model accurately characterizes the nucleation process of ammonia at low temperatures. Numerical simulations also show that increasing pressure and concentration can enhance ammonia condensation efficiency.
Article
Energy & Fuels
Shiyuan Pan, Xiaodan Shi, Beibei Dong, Jan Skvaril, Haoran Zhang, Yongtu Liang, Hailong Li
Summary: Integrating CO2 capture with biomass-fired combined heat and power (bio-CHP) plants is a promising method for achieving negative emissions. This study develops a reliable data-driven model based on the Transformer architecture to predict the flowrate and CO2 concentration of flue gas in real time. The model validation shows high prediction accuracy, and the potential impact of meteorological parameters on model accuracy is assessed. The results demonstrate that the Transformer model outperforms other models and using near-infrared spectral data as input features improves the prediction accuracy.
