Article
Chemistry, Physical
Hao-Qiang Pang, Shen Li, Zeng-Yao Li
Summary: This paper investigates the performance of carbon aerogel as a hydrogen storage material through numerical simulation methods, analyzing the effects of particle diameter, density, temperature, pressure, and specific surface area on the adsorption capacity of carbon aerogel.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Xiangyuan Deng, Yun Liao, Meng Wang, Detao Xiao
Summary: Radon is a significant factor in the development of lung cancer. This study investigates the impact of pore size on the adsorption of radon by activated carbon (AC). Both simulations and experiments demonstrated that AC with a pore size of approximately 0.55 nm exhibited improved radon adsorption performance.
APPLIED SURFACE SCIENCE
(2024)
Article
Biochemical Research Methods
Cengiz Baykasoglu, Humeyra Mert, Celal Utku Deniz
Summary: The study investigates the methane adsorption performance of fullerene pillared graphene nanocomposites (FPGNs) by adjusting the porosity with different types of fullerenes as pillar units. Grand canonical Monte Carlo (GCMC) simulations are used to examine the storage capacities of FPGNs and lithium doping is employed to enhance methane adsorption performance. The results show promising potential for methane storage applications with the selection of appropriate design parameters and doping ratios.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Environmental Sciences
Junying Wang, Wen Cao, Wenwen Wei, Hui Jin
Summary: Polycyclic aromatic hydrocarbons (PAHs), as widespread organic pollutants, pose significant threats to human health. Adsorption technology, with its low cost, simple design, and absence of secondary pollution, has become a main method for PAHs treatment. Solid media, particularly activated carbon, exhibit strong adsorption capacities for PAHs. In this study, the adsorption behavior of three PAHs (naphthalene, anthracene, and phenanthrene) on activated carbon was explored at the molecular level using the Grand Canonical Monte Carlo (GCMC) method. The effect of different functional groups and temperature on the adsorption isotherms and heat of adsorption of PAHs on activated carbon was evaluated. Results revealed that the carbonyl functional group had the most significant influence on PAH adsorption, while acid functional groups were more favorable than alkali functional groups. Moreover, the adsorption capacity and heat of adsorption decreased with increasing temperature, and the adsorption performance of bicyclic aromatic hydrocarbons was more affected by temperature than that of tricyclic aromatic hydrocarbons.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Physics, Fluids & Plasmas
Philipp Stroeker, Karsten Meier
Summary: The methodology developed by Lustig is applied to derive rigorous expressions for thermodynamic properties of fluids in the grand canonical ensemble, which are expressed by phase-space functions related to derivatives of the grand canonical potential. The derived expressions are validated by Monte Carlo simulations, providing more reliable results compared to previous literature and becoming equivalent to corresponding expressions in the canonical ensemble in the thermodynamic limit.
Article
Chemistry, Applied
Christopher Kessler, Johannes Eller, Joachim Gross, Niels Hansen
Summary: A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria in covalent organic frameworks (COFs). The results show excellent agreement between PC-SAFT DFT and GCMC simulations for adsorption isotherms in COFs, indicating the predictive power of the method in selective accumulation of longer hydrocarbons in binary mixtures.
MICROPOROUS AND MESOPOROUS MATERIALS
(2021)
Article
Mechanics
Pipat Harata, Prathan Srivilai
Summary: We calculate the grand canonical partition function of a serial metallic island system using the imaginary-time path integral formalism. All electronic excitations in the lead and island electrodes are described using Grassmann numbers, and the Coulomb charging energy is represented in terms of phase fields. By using the large channel approximation, we determine the explicit phase dependence of the tunneling action. The partition function is represented as a path integral over phase fields, with a path probability given in an analytically known effective action functional. Additionally, we propose a method to calculate the average electron number and construct the quantum stability diagram of the serial island system using winding numbers.
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT
(2022)
Article
Chemistry, Multidisciplinary
Weihua Chen, Weiqiu Huang, Lipei Fu, Xufei Li, Xinya Wang, Yongyin Zheng, Yilong Zhang, Jiahui Zhu, Bing Zhu
Summary: In this study, the effects of pore structures and surface curvature of activated carbon on the adsorption and separation of CO2/N-2 were explored using the GCMC method. Carbon nanotubes exhibited the highest selectivity for CO2, followed by disordered pores, wedge pores, and slit pores. The interaction energy between adsorbates and adsorbents played a crucial role in determining the selectivity and the effect of pore structure. Additionally, the surface curvature of activated carbon positively influenced the adsorption density, interaction energy, and CO2 selectivity.
JOURNAL OF NANOPARTICLE RESEARCH
(2022)
Article
Energy & Fuels
Guanhua Zhang, Youshan Liang, Guomin Cui, Binlin Dou, Wei Lu, Qiguo Yang, Xiaoyu Yan
Summary: Grand canonical Monte Carlo (GCMC) simulations were used to investigate the adsorption and separation of pure CO2 and CO2/CH4 mixture by functionalized Mg-MOF-74. The study showed that the functional groups -O-Li, -NH2, and -SH increased the adsorption of CO2 and the selectivity of Mg-MOF-74 towards CO2. However, at higher pressures, the adsorption capacity of Mg-MOF-74 was higher than that of functionalized Mg-MOF-74.
Article
Chemistry, Physical
Suphakorn Anuchitsakol, Waralee Dilokekunakul, Somboon Chaemchuen, Nikom Klomkliang
Summary: Adsorption of H-2 on functionalized graphite slit-pore was studied using Monte Carlo simulation. The effects of pore width, pore volume, and functional group on H-2 uptake were investigated. N-doped porous carbons were found to be more effective than O-doped porous carbons for enhanced H-2 storage. The heat contribution between H-2 and functional group type played a crucial role in H-2 adsorption capacity.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2023)
Article
Chemistry, Physical
Mirjam Balbisi, Reka A. Horvath, Milan Szori, Pal Jedlovszky
Summary: The adsorption of acetamide on the surface of crystalline and low density amorphous ices was investigated under tropospheric conditions. The adsorption is primarily governed by the formation of new hydrogen bonds. The adsorption monolayer exhibits remarkable stability and forms a plateau in a broad range of chemical potential values.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Multidisciplinary
Jelle Vekeman, Daniel Bahamon, Inmaculada Garcia Cuesta, Noelia Faginas-Lago, Jose Sanchez-Marin, Alfredo Sanchez de Meras, Lourdes F. Vega
Summary: The ideal interlayer distance for slit-shaped graphene pores was determined using Grand Canonical Monte Carlo simulations with Improved Lennard-Jones potentials, studying the adsorption behavior of methane, hydrogen and their mixtures in different graphene pore sizes. It was found that an interlayer distance of about twice the van der Waals distance of the adsorbate enhances the adsorbing ability and that graphene structures with slit-shaped pores are effective for adsorbing and separating methane under reasonable working conditions.
Article
Physics, Multidisciplinary
Tobias Dornheim
Summary: A practical analysis of the fermion sign problem in fermionic path integral Monte Carlo simulations in the grand-canonical ensemble showed that the sign problem in the GCE is more severe than in the canonical ensemble. Despite these challenges, fermionic PIMC simulations in the GCE are still feasible in many cases, providing access to important quantities for research fields such as warm dense matter, ultracold atoms, and electrons in quantum dots.
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
(2021)
Article
Chemistry, Physical
Vitaly A. Gorbunov, Anastasiia I. Uliankina, Pavel Stishenko, Alexander Myshlyavtsev
Summary: The self-assembly of TPyB-Cu networks on MXene surface was investigated, revealing different local environments and thermal stabilities of metal-organic structures. The self-assembly offers opportunities for stabilizing and tuning catalyst properties.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Jeongmin Kim, Luc Belloni, Benjamin Rotenberg
Summary: Molecular simulations that involve ion exchange in an open environment are important for studying various systems. A recent development in hybrid nonequilibrium molecular dynamics/Monte Carlo algorithms allows efficient computation of fluctuating number or charge density in dense fluids or ionic solutions. By optimizing electrostatic interactions and using bias-based methods, this approach significantly enhances the efficiency of salt-pair exchange in Lennard-Jones electrolytes.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Energy & Fuels
Lei Ding, Stephane Jouenne, Oussama Gharbi, Mayur Pal, Henri Bertin, Mohammad Azizur Rahman, Ioannis G. Economou, Carolina Romero, Dominique Guerillot
Summary: In this study, the feasibility of foam enhanced oil recovery (EOR) for a dual porosity and heterogeneous carbonate reservoir in the Middle East was investigated. The influence of various factors on foam strength and incremental oil recovery was systematically analyzed. The results provide insights into foam transport behavior in strongly oil-wet conditions.
Article
Polymer Science
Christina A. Gatsiou, Andreas Bick, Xenophon Krokidis, Ioannis G. Economou
Summary: This research presents a generic methodology for deriving coarse-grained forcefields and a simulation strategy for obtaining relaxed structures of amorphous amylose. A specific coarse-grained forcefield for amylose was constructed and compared to the Martini forcefield, showing its superiority in predicting structural properties. This work has the potential for studying other bio-based polymers.
Article
Chemistry, Physical
Konstantinos D. Papavasileiou, Loukas D. Peristeras, Georgios C. Boulougouris, Ioannis G. Economou
Summary: This study investigates the behavior of catalyst nanoparticles in a wax-water mixture during the production of environmentally friendly transportation fuels. The results suggest that the concentration of water affects the mobility of the nanoparticles.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Vasileios K. Michalis, Ioannis G. Economou, Athanasios K. Stubos, Ioannis N. Tsimpanogiannis
Summary: We report the three-phase equilibrium conditions of the hydrogen-water binary system calculated with molecular dynamics simulations, achieving a significant improvement over earlier attempts through modifications in the hydrogen model and the optimization of water-guest energy interaction parameters.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Thermodynamics
Qianhui Wu, Lei Ding, Lei Zhang, Jijiang Ge, Mohammad Azizur Rahman, Dominique Guerillot, Ioannis G. Economou
Summary: The feasibility of using polymer enhanced foam (PEF) for enhanced oil recovery (EOR) in strongly oil-wet and heterogeneous carbonate reservoirs was investigated. The study focused on the effect of polymer type, flow rate, and brine composition on the foam strength and stability. It was found that adding an associative polymer or a nonionic polymer to the foam greatly enhanced its strength and stability, leading to significant improvements in oil recovery efficiency. The study highlights the importance of the interactions between the polymer and surfactant in PEF behavior.
Article
Thermodynamics
Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, Ioannis G. Economou
Summary: In this study, the eSAFT-VR Mie equation of state is extended to low relative permittivity, non-aqueous solutions. Different relative permittivity relations and approaches for the characteristic diameters are investigated. Results show that a mole fraction based mixing rule for the relative permittivity yields the best extrapolation from aqueous to non-aqueous solutions.
FLUID PHASE EQUILIBRIA
(2023)
Article
Chemistry, Physical
Spiros Kournopoulos, Mirella Simoes Santos, Srikanth Ravipati, Andrew J. Haslam, George Jackson, Ioannis G. Economou, Amparo Galindo
Summary: We investigate the accuracy of two commonly used methods for treating electrolyte solutions and demonstrate the applicability of the Born theory in describing ion-solvent interactions.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Engineering, Chemical
Panagiotis Krokidas, Marcelle B. M. Spera, Lamprini G. Boutsika, Ioannis Bratsos, Georgia Charalambopoulou, Ioannis G. Economou, Theodore Steriotis
Summary: In this study, the researchers demonstrated how molecular-scale modifications of zeolitic-imidazolate frameworks (ZIFs) can greatly improve the CO2/CH4 separation performance of mixed-matrix membranes (MMMs) when used as additives. Through molecular simulations and experiments, they identified modified ZIF fillers that exhibit unprecedented CO2/CH4 separation performance, surpassing any reported MMM. This work highlights the effectiveness of ZIF nanoengineering in developing highly selective CO2 membranes.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
Article
Thermodynamics
Ilias K. Nikolaidis, Romain Privat, Jean-Noel Jaubert, Ioannis G. Economou
Summary: This study assesses the performance of the Perturbed Chain Statistical Associating Fluid Theory (PC-SAFT) equation of state (EoS) using various mixing rules and regression parameters, based on a high-quality reference database. The model's ability to qualitatively reproduce experimental data is quantified using a performance indicator. The effects of induced-association and cross-association on the EoS are investigated, and the final optimized EoS is determined. The average mark for the optimized EoS is 9.3/20.
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2023)
Biographical-Item
Chemistry, Physical
Edward J. Maginn, Ioannis G. Economou, Randall Q. Snurr, Arup K. Chakraborty
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Angel D. Cortes Morales, Nikolaos Diamantonis, Ioannis G. Economou, Cornelis J. Peters, J. Ilja Siepmann
Summary: The behavior of binary systems containing a low-boiling compound and a high-boiling compound near the critical point of the low-boiling compound can be unexpected. Increasing the pressure near the critical temperature of the low-boiling compound and for compositions rich in the low-boiling compound may result in the crossing of dew-point and bubble-point curves multiple times. This phenomenon, known as double retrograde vaporization, has implications in oil field operations and gas transport through pipelines, but the underlying reasons for its occurrence are not well understood. Monte Carlo simulations were conducted to provide molecular insights into the fluid properties associated with double retrograde vaporization using the united-atom version of the TraPPE force field for a methane/n-butane mixture.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Noura Dawass, Manolis Vasileiadis, Loukas D. Peristeras, Konstantinos D. Papavasileiou, Ioannis G. Economou
Summary: Shale gas production is a rapidly growing sector in the oil and gas industry, and accurate prediction of its adsorption and transport is crucial for estimating production capacity. This study used molecular simulations to investigate the adsorption and diffusion of methane, ethane, and shale gas in a composite pore model representing heterogeneous shale formations. The addition of an inner slit pore significantly increased the adsorption of methane, and the saturation of the composite pore with methane occurred at a higher pressure than ethane. Carbon dioxide adsorption was not strongly affected by pressure, and its affinity to kerogen micropores was observed in all conditions. Diffusion coefficients were found to increase with the width of the empty slab inside the composite pore. The results provide insights into the adsorption mechanisms occurring inside the pore.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Review
Engineering, Chemical
Nefeli Novak, Georgios M. Kontogeorgis, Marcelo Castier, Ioannis G. Economou
Summary: This study focuses on the mixed-solvent electrolyte solutions and addresses the mean ionic activity coefficients, vapor-liquid equilibrium, and liquid-liquid equilibrium. The existing models and equations of state for electrolyte systems are reviewed, with emphasis on physical and electrolyte terms, relative static permittivity, and parameterization. A predictive model, eSAFT-VR Mie, is used to predict the activity coefficients, vapor-liquid equilibrium, and liquid-liquid equilibrium without any new adjustable parameters. The model shows excellent performance in predicting the activity coefficients and vapor-liquid equilibrium, while the prediction for liquid-liquid equilibrium is more challenging but has potential with accurate composition capturing.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Ioannis G. Diamataris, Loukas D. Peristeras, Konstantinos D. Papavasileiou, Vasilios S. Melissas, Georgios C. Boulougouris
Summary: This study presents a novel algorithm that infers kinetic parameters from the system's time evolution to reconstruct distributions of stochastic processes. The proposed approach accurately replicates rate constants of evolving stochastic reaction networks over time and can be successfully used to estimate rate constants of association and dissociation events in molecular dynamics simulations.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Panagiotis Krokidas, Stelios Karozis, Salvador Moncho, George Giannakopoulos, Edward N. Brothers, Michael E. Kainourgiakis, Ioannis G. Economou, Theodore A. Steriotis
Summary: This study uses machine learning to investigate the effect of pore structure on molecular diffusivity in metal organic frameworks (MOFs), providing new theoretical and methodological insights into molecular sieving.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
