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, 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
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, Inorganic & Nuclear
Fabio Rizza, Anna Rovaletti, Giorgio Carbone, Toshiko Miyake, Claudio Greco, Ugo Cosentino
Summary: This study provides a molecular-level understanding of water vapor adsorption on the NaCl surface through Monte Carlo simulations. The adsorption isotherm and structure of the adsorbed water molecules were analyzed, supporting previous experimental findings.
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, Multidisciplinary
Julien Joliat, Theo Lenoir, Sylvain Picaud
Summary: In this paper, Grand Canonical Monte Carlo simulations were used to compare the adsorption characteristics of two propanol isomers (1-and 2-propanol) on ice. The simulated adsorption isotherms agreed well with experimental data, confirming that 2-propanol is preferentially adsorbed on ice compared to 1-propanol.
ACS EARTH AND SPACE CHEMISTRY
(2023)
Article
Astronomy & Astrophysics
Sergio Pilling, Mauricio Tizziani Pazianotto, Lucas Alves de Souza
Summary: In molecular clouds, heavy ions have lower energy deposition compared to light particles, resulting in a lower temperature increase and protons being the dominant agent in energy delivery and cloud heating.
ASTROPHYSICAL JOURNAL
(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
Physics, Fluids & Plasmas
Cole Miles, Benjamin Cohen-Stead, Owen Bradley, Steven Johnston, Richard Scalettar, Kipton Barros
Summary: We present a method to simplify Monte Carlo simulations in the grand canonical ensemble by imposing a fictitious dynamics on the chemical potential. The method runs concurrently with the Monte Carlo sampling of the physical system and corrects the chemical potential based on time-averaged estimates of the mean and variance of the particle number. We performed various tests and found rapid convergence of the chemical potential in all cases, with the inexactness of the tuning algorithm contributing only a minor part of the total measurement error for realistic simulations.
Article
Chemistry, Physical
D. Caviedes, I. Cabria
Summary: In this study, the Grand Canonical Monte Carlo simulations were used to investigate the hydrogen storage capacities of different carbon nanopores shapes under various conditions. It was found that the storage capacities of pores increase with the curvature of the pores.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Nanoscience & Nanotechnology
Vrindaa Somjit, Bilge Yildiz
Summary: Identifying the structure of the Al2O3/Al interface is crucial for enhancing its performance in various applications. This study utilizes ab initio grand canonical Monte Carlo to explore the composition and configuration space of the interface, revealing its atomically sharp and layer-by-layer propagation nature. The insights obtained contribute to the design and engineering of Al2O3/Al-based corrosion coatings, controllable transistor technologies, and noise-free superconducting qubits.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Biochemistry & Molecular Biology
Gyorgy Hantal, Balazs Fabian, Marcello Sega, Balazs Jojart, Pal Jedlovszky
BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES
(2019)
Article
Chemistry, Physical
Gyoergy Hantal, Marcello Sega, George Horvai, Pal Jedlovszky
JOURNAL OF PHYSICAL CHEMISTRY C
(2019)
Article
Chemistry, Physical
Gyorgy Hantal, Balazs Fabian, Marcello Sega, Pal Jedlovszky
JOURNAL OF MOLECULAR LIQUIDS
(2020)
Article
Chemistry, Physical
Gyorgy Hantal, Reka A. Horvath, Jiri Kolafa, Marcello Sega, Pal Jedlovszky
JOURNAL OF PHYSICAL CHEMISTRY B
(2020)
Article
Chemistry, Physical
Gyoergy Hantal, Jiri Kolafa, Marcello Sega, Pal Jedlovszky
Summary: In this study, the single-particle dynamics at the liquid-vapor interface of several alkali halide solutions were investigated. It was found that anions tend to reside longer in the first molecular layer compared to cations, which make quick excursions into it.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Physical
Gyorgy Hantal, Marcello Sega, George Horvai, Pal Jedlovszky
Summary: The study investigates the impact of counterion type and charge sign on the surface tension of surfactant solutions, highlighting the key role of counterion hardness in this respect. The findings indicate that while charge inversion significantly affects surface tension contributions of different species, the overall surface tension of the system remains relatively unchanged due to compensating free energy changes.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Physics, Multidisciplinary
Albert P. Bartok, Gyorgy Hantal, Livia B. Partay
Summary: We systematically explored the phase behavior of the hard-core two-scale ramp model suggested by Jagla, revealing a significantly richer phase diagram than previously anticipated. We identified new stable crystalline structures and showed that the new melting line is located at considerably higher temperature than the previously suggested boundary between low- and high-density liquid phases. The newly identified crystalline phases exhibit unexpectedly complex structural features, some of which are shared with the high-pressure ice VI phase.
PHYSICAL REVIEW LETTERS
(2021)
Article
Polymer Science
Philipp Siedlaczek, Gerhard Sinn, Philipp Peter, Julius Jandl, Gyoergy Hantal, Karin Wriessnig, Roman Wan-Wendner, Helga C. Lichtenegger
Summary: This study investigated hygrothermal aging in two particle-filled epoxy-based composites. The composites had comparable filler loadings but differed in filler type (portland cement; quartz). The influence of 10 different climates with varying humidities and temperatures on mechanical properties was examined periodically using tensile tests. The changes in structure and composition were analyzed through microscopy, EDX, TGA, and XRD. It was found that physical aging and the growth of crystals within cement fillers contributed to stiffening effects, while water uptake led to an increase in modulus due to the formation of hydration products. The degradation of Young's modulus was not affected by filler type, but the degradation of tensile strength was substantially influenced.
POLYMER DEGRADATION AND STABILITY
(2023)
Article
Chemistry, Physical
Louisa McFegan, Akos Juhaisz, Peter Marton, Zoltan Horvolgyi, Angela Jedlovszky-Hajdu, Gyorgy Hantal, Pail Jedlovszky
Summary: The surface affinity of tetramethylammonium iodide in aqueous solutions was investigated using surface tension measurements and molecular dynamics computer simulations. The experimental results showed that TMAI is a weakly capillary active salt. Molecular dynamics simulations revealed that iodide has a greater surface affinity than tetramethyl-ammonium (TMA(+)).
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Gyorgy Hantal, Martin Klima, Louisa McFegan, Jiri Kolafa, Pal Jedlovszky
Summary: The role of charge sign in determining the surface affinity of simple ions in aqueous solutions was investigated using computer simulation methods. Small ions, such as Na+ and I(-), showed that the anion is hydrated more strongly than the cation due to the close approach of water H atoms. However, for large ions, the surface affinity of the anion is larger than that of its positively charged counterpart, even when the surface potential favors cation adsorption.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Zsofia B. Rozsa, Gyorgy Hantal, Milan Szori, Balazs Fabian, Pal Jedlovszky
Summary: Through molecular dynamics simulations, the preference of anesthetics in the lipid membrane and their effects on the system were investigated. It was found that anesthetics tend to stay in the middle of the lipid molecules and near the boundary of the hydrocarbon domain, while non-anesthetics prefer a more outer position. This difference leads to an increase in gaps, a decrease in order, and a decrease in lateral pressure, which may be related to the anesthetic effect.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Gyoergy Hantal, Pal Jedlovszky, Marcello Sega
Summary: Investigating the structure of fluid interfaces at high temperatures is a delicate task. This study proposes an alternative rationale for choosing the coarse-graining length scale in determining the location of the liquid phase boundary. The method provides additional insight into the interface structure and suggests the presence of another length scale beyond the bulk correlation one.
Article
Chemistry, Physical
Livia B. Partay, Gyoergy Hantal
Summary: This study computed the pressure-temperature phase diagram of the hard-core two-scale ramp potential in two dimensions, revealing the sensitivity of phases stability through parameterization and model modifications. It identified thermodynamically relevant phases and proposed a smooth version of the potential that reproduces density anomaly and forms a dodecahedral quasi-crystal structure.
Article
Chemistry, Physical
Gyorgy Hantal, Marcello Sega, George Horvai, Pal Jedlovszky
COLLOIDS AND INTERFACES
(2020)
Meeting Abstract
Biophysics
B. Fabian, G. Hantal, M. Sega, B. Jojart, P. Jedlovszky
EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS
(2019)