Article
Engineering, Chemical
Tao Yang, J. Ilja Siepmann, Jiangtao Wu
Summary: Accurate modeling of phase equilibria for mixtures containing hydrocarbons and dissolved gases is crucial for industrial applications. This study evaluated binary interaction parameter models between dissolved gases and long-chain hydrocarbons, and proposed a predictive method for vapor-liquid phase equilibria. The results showed good agreement between experimental measurements, calculations, and simulations, indicating the predictive capabilities of the proposed method.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Thermodynamics
Shiva J. Jethwa, Luis A. Roman-Ramirez, Paul A. Anderson, Gary A. Leeke
Summary: Phase equilibrium data ( p, T, y ) for binary systems of carbon dioxide + dimethyl carbonate and carbon dioxide + ethyl methyl carbonate were obtained using a static equilibrium technique and an offline method. Measurements were conducted for isotherms ranging from 298.2 K to 328.2 K with pressure ranging from 0.13 MPa to 10.6 MPa. The results were modeled using the Peng-Robinson equation of state with van der Waals one-fluid mixing rules.
INTERNATIONAL JOURNAL OF THERMOPHYSICS
(2023)
Article
Engineering, Chemical
Pierre J. Walker
Summary: This article proposes a novel mixing rule that connects SAFT-type equations of state and activity coefficient models, with a focus on applying this rule to the PC-SAFT equation of state. Compared to the original PC-SAFT equation and the underlying activity coefficient model, this mixing rule provides highly accurate predictions of equilibrium properties for various mixtures, even predicting phenomena that neither PC-SAFT nor the activity coefficient model can predict individually. However, there are some limitations identified, such as for cross-associating mixtures. Nevertheless, the new mixing rule demonstrates accurate predictions of bulk properties, including volumetric properties that activity coefficient models alone cannot predict. By utilizing predictive activity coefficient models within this mixing rule, such as UNIFAC and COSMO-SAC, the development of fully predictive SAFT equations of state for mixture systems is made possible.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Chemistry, Physical
Stephane Vitu, Andres Pina-Martinez, Romain Privat, Marie Debacq, Jean-Louis Havet, Jean-Luc Daridon, Jean-Noel Jaubert
Summary: Using a synthetic method, the phase behavior of the CO2 + cyclooctane binary system was experimentally studied for the first time. The results suggest a type V phase behavior with a suspected lower critical end point temperature of 303 K. Despite the complexity, experimental data could be accurately correlated with the PengRobinson equation of state.
JOURNAL OF SUPERCRITICAL FLUIDS
(2021)
Article
Thermodynamics
Chonghui Chen, Wen Su, Lingli Xing, Xinxing Lin, Dongxu Ji, Naijun Zhou
Summary: In this study, a model is developed based on the Peng-Robinson equation and the van der Waals mixing rule to predict the physical properties of CO2 mixtures. The model parameters are fitted for different groups of CO2 mixtures. The results show good agreement between the predicted and experimental data, indicating the effectiveness of the model in obtaining the physical properties of CO2 mixtures.
FLUID PHASE EQUILIBRIA
(2023)
Article
Thermodynamics
Juan P. Hernandez, Luis A. Forero, Jorge A. Velasquez
Summary: The study assesses the capabilities and limitations of a cubic EoS/G(E) thermodynamic model in describing the phase equilibria of methanol/alkane mixtures. While the model can provide an adequate description of the coexistence curve for certain mixtures at atmospheric pressure, its predictions for VLE and LLE conditions at low and high pressures are generally unsatisfactory. The model is not able to simultaneously describe the VLE and LLE of methanol/alkane mixtures reasonably with a single set of binary interaction parameters.
FLUID PHASE EQUILIBRIA
(2021)
Article
Engineering, Chemical
Asaf Chiko, Ilya Polishuk
Summary: The study compared the accuracies of PC-SAFT and its revision CP-PC-SAFT with the Peng-Robinson EoS in estimating high-pressure phase equilibria data for various binary systems. It found that CP-PC-SAFT and Peng-Robinson EoS were more accurate in predicting certain data, while overall, PC-SAFT performed worse compared to the other two methods.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Multidisciplinary Sciences
Ilyas Al-Kindi, Tayfun Babadagli
Summary: Experimental data showed a deviation in propane vapour pressures in capillary media compared to bulk conditions, with rock samples exhibiting vapour pressures 15% lower than those modelled by PR-EOS.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Physical
Sarra Zid, Jean-Patrick Bazile, Jean-Luc Daridon, Andres Pina-Martinez, Jean-Noel Jaubert, Stephane Vitt
Summary: Experimental study on the phase behavior of CO2 + 2,3-dimethylbutane binary mixture reveals continuous vapor-liquid critical locus between the two pure compounds, showing type I or II behavior. The experimental data can be satisfactorily represented by the Peng-Robinson equation of state with a temperature-dependent binary interaction parameter.
JOURNAL OF SUPERCRITICAL FLUIDS
(2022)
Article
Mathematics, Applied
Suman Chakraborty, Yixuan Sun, Guang Lin, Li Qiao
Summary: Understanding fluid phase behavior under high P&T conditions is crucial for simulations of liquid-fueled combustion systems and design modeling in chemical industries. This study proposes two data-driven models that accurately estimate vapor-liquid equilibrium (VLE) for binary systems. One model can also estimate the full phase envelope of the binary systems.
JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS
(2022)
Article
Thermodynamics
Gaurav Kundu, Ashutosh Kumar
Summary: This research optimized critical temperatures, critical pressures, and acentric factors for n-alkanes up to C-100 to improve volumetric and compositional multiphase behavior predictions. Using Particle Swarm Optimization, the parameters were adjusted to match density and vapor pressure data, resulting in significantly lower average absolute relative deviations compared to unoptimized values. Additionally, the study found that the optimized parameters were able to accurately predict the presence of three phases for all 23 ternary hydrocarbon mixtures.
FLUID PHASE EQUILIBRIA
(2021)
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, Environmental
Amel Ben Mrad, Nida Sheibat-Othman, Jorik Hill, Michael Bartke, Timothy F. L. McKenna
Summary: In this study, a novel approach is proposed to estimate the Sanchez-Lacombe interaction parameters in the absence of experimental partial solubility data in ternary systems. By combining total solubility measurements with the independent estimate of compressibility factor for gas mixtures using Peng-Robinson EoS, the interaction parameters of SL EoS were identified. Good agreement was observed between experimental overall solubility and SL EoS combined to PR EoS.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Thermodynamics
H. Miyamoto, M. Nishida, T. Saito
Summary: In this study, the vapour-liquid equilibrium properties of binary mixtures of R1123 and R1234yf were measured using a recirculation-type apparatus. The data showed good agreement at measurement temperatures, with a systematic deviation of approximately 8% observed at low temperatures. Adjusting the binary interaction parameter k(ij) of the modified Peng-Robinson equation improved the accuracy of the predictions.
JOURNAL OF CHEMICAL THERMODYNAMICS
(2021)
Article
Thermodynamics
D. Tapiero, N. Tzabar
Summary: Mixed-refrigerants are essential for cryogenic cooling systems and refrigeration systems to achieve enhanced cooling performance and comply with global environmental regulations. This study numerically investigates the vapor-liquid equilibrium (VLE) of light hydrocarbon (LHC) multicomponent systems using the Rachford-Rice flash equations, Peng-Robinson equation of state, and van der Waals mixing rules. The presented method does not require numerical iterations, provides fast responses, and allows extensive investigations of various compositions and conditions.
Article
Electrochemistry
Ahmed O. Elnabawy, Jeffrey A. Herron, Jessica Scaranto, Manos Mavrikakis
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2018)
Article
Chemistry, Physical
Ming Zhou, Helan Wang, Ahmed O. Elnabawy, Zachary D. Hood, Miaofang Chi, Peng Xiao, Yunhuai Zhang, Manos Mavrikakis, Younan Xia
CHEMISTRY OF MATERIALS
(2019)
Article
Chemistry, Multidisciplinary
Sufeng Cao, Ming Yang, Ahmed O. Elnabawy, Antonios Trimpalis, Sha Li, Chongyang Wang, Florian Goltl, Zhihengyu Chen, Jilei Liu, Junjun Shan, Mengwei Li, Terry Haas, Karena W. Chapman, Sungsik Lee, Lawrence F. Allard, Manos Mavrikakis, Maria Flytzani-Stephanopoulos
Article
Materials Science, Multidisciplinary
Jiawei Zhu, Ahmed O. Elnabawy, Zhiheng Lyu, Minghao Xie, Ellen A. Murray, Zitao Chen, Wanqin Jin, Manos Mavrikakis, Younan Xia
Article
Multidisciplinary Sciences
Fa Yang, Ahmed O. Elnabawy, Roberto Schimmenti, Ping Song, Jiawei Wang, Zhangquan Peng, Shuang Yao, Ruiping Deng, Shuyan Song, Yue Lin, Manos Mavrikakis, Weilin Xu
NATURE COMMUNICATIONS
(2020)
Article
Chemistry, Applied
Zhixiu Liang, Liang Song, Ahmed O. Elnabawy, Nebojsa Marinkovic, Manos Mavrikakis, Radoslav R. Adzic
TOPICS IN CATALYSIS
(2020)
Correction
Multidisciplinary Sciences
Fa Yang, Ahmed O. Elnabawy, Roberto Schimmenti, Ping Song, Jiawei Wang, Zhangquan Peng, Shuang Yao, Ruiping Deng, Shuyan Song, Yue Lin, Manos Mavrikakis, Weilin Xu
NATURE COMMUNICATIONS
(2020)
Article
Chemistry, Applied
Ahmed O. Elnabawy, Julia Schumann, Pallavi Bothra, Ang Cao, Jens K. Norskov
TOPICS IN CATALYSIS
(2020)
Article
Chemistry, Physical
Ahmed O. Elnabawy, Jeffrey A. Herron, Sara Karraker, Manos Mavrikakis
Summary: This study investigates the trends and mechanisms of ammonia electro-oxidation on the (100) facet of eight fcc transition metals, revealing Pt(100) as reactive for N* and facilitating dimerization to N-2 at high potentials. Analysis of structure sensitivity on other metals is also conducted, with general principles proposed for catalyst design in this reaction.
JOURNAL OF CATALYSIS
(2021)
Article
Chemistry, Physical
Ahmed O. Elnabawy, Jeffrey A. Herron, Zhixiu Liang, Radoslav R. Adzic, Manos Mavrikakis
Summary: The study presents a density functional theory analysis of the electrooxidation of formic acid on different metal surfaces modified by Pt or Pd monolayers, revealing that structure sensitivity plays a significant role in the reactivity. Pt*/Au(111) is predicted to be the most active surface due to its superior ability to activate water to form OH* and remove CO* at lower potentials compared to other surfaces.
Article
Chemistry, Physical
Ang Cao, Zhenbin Wang, Hao Li, Ahmed O. Elnabawy, Jens K. Norskov
Summary: The study addresses two controversial issues related to methanol synthesis using DFT and microkinetic modeling, revealing the importance of adsorbate-adsorbate interactions in understanding the discrepancy between experimental activity trends and previous theoretical results.
JOURNAL OF CATALYSIS
(2021)
Article
Multidisciplinary Sciences
Wenpei Gao, Ahmed O. Elnabawy, Zachary D. Hood, Yifeng Shi, Xue Wang, Luke T. Roling, Xiaoqing Pan, Manos Mavrikakis, Younan Xia, Miaofang Chi
Summary: By integrating in situ liquid microscopy and first-principles calculations, the authors elucidate the atomistic details involved in the formation of colloidal core-shell nanoparticles, including nucleation site, diffusion path, and growth pattern. These insights provide a general guideline for the rational synthesis of nanoparticles, suggesting that controlling key synthesis parameters can achieve predictable and controllable nanoparticle synthesis.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Ahmed O. Elnabawy, Roberto Schimmenti, Ang Cao, Jens K. Norskov
Summary: The choice of Cu/ZnO/Al2O3 as the industrial catalyst for methanol synthesis is due to the strong metal support interactions. In this study, DFT calculations reveal that only ZnO and Ga2O3 can partially cover the Cu surface and modify it without diluting the necessary Cu sites for reactants' activation, while other oxides are either too stable or readily cover the Cu surface completely.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2022)
Article
Chemistry, Physical
Yifeng Shi, Ahmed O. Elnabawy, Kyle D. Gilroy, Zachary D. Hood, Ruhui Chen, Chenxiao Wang, Manos Mavrikakis, Younan Xia
Summary: The impacts of Pd nanocrystals with different shapes and surface strains on the decomposition kinetics of H2O2 were investigated. It was found that both surface structure and strain affect the kinetics, but the effect of Br-, a surface capping agent, is superior. This work offers strategies to mitigate the decomposition of H2O2 for the development of Pd-based catalysts for its direct synthesis.
Article
Chemistry, Physical
Ahmed O. Elnabawy, Ellen A. Murray, Manos Mavrikakis
Summary: Direct formic acid fuel cells (DFAFCs) have emerged as a promising power source to meet increased demands for alternative energy sources in the transportation and portable energy storage sectors. By alloying Pt and Pd with other metals, the activity and selectivity of these catalysts can be improved.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
