Article
Computer Science, Artificial Intelligence
Hanan ElNaghy, Leo Dorst
Summary: This article presents a computational method for aligning pairs of counter-fitting fracture surfaces of digitized archaeological artefacts. The method utilizes the non-linear complementarity-preserving properties of Mathematical Morphology and analyzes the discrete distance transform and its causal scale-space information to accurately align the fracture surfaces.
INTERNATIONAL JOURNAL OF COMPUTER VISION
(2022)
Article
Chemistry, Multidisciplinary
Tzia Ming Onn, Sallye R. Gathmann, Silu Guo, Surya Pratap S. Solanki, Amber Walton, Benjamin J. Page, Geoffrey Rojas, Matthew Neurock, Lars C. Grabow, K. Andre Mkhoyan, Omar A. Abdelrahman, C. Daniel Frisbie, Paul J. Dauenhauer
Summary: This work demonstrates the precise control of electron density in metal atoms by depositing platinum nanoclusters on a graphene sheet, leading to electron or hole accumulation in the active sites. The study shows significant changes in binding energy of carbon monoxide to a Pt(111) surface at specific charge condensation levels and the potential for programmable surface conditions using impedance spectroscopy.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Engineering, Mechanical
Janez Kogovsek, Mitjan Kalin
Summary: The study focuses on comparing the tribological behavior of graphene platelets and commercially available automotive additive package combined with glyceryl isostearate (GIS) as a friction modifier. Steel/steel and DLC/DLC contacts were investigated under all lubrication regimes and different temperatures, considering the running-in effect. The research findings show that graphene platelets provide the lowest friction in the mixed and boundary lubrication regimes, attributed to the formation of graphene-based tribofilms that are relatively insensitive to temperature and other conditions.
TRIBOLOGY INTERNATIONAL
(2023)
Review
Materials Science, Multidisciplinary
Shantanu Saha, Shrivatch Sankar, Sk Shafaat Saud Nikor, Shamsul Arafin
Summary: Intercalation is a powerful tool for modifying material properties without breaking chemical bonds. This review focuses on the physics and chemistry of rare gas intercalation in 2D materials, such as graphene and h-BN. It provides a comprehensive overview of recent progress, including the historical background, growth technologies, and potential applications of these hybrid materials.
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Siying Liu, Desheng Zheng, Lei Zhao, Xiuyun Zhao, Xin Chen
Summary: This study systematically investigates the catalytic performance of four rare earth metals anchored into N-graphene for CO2RR. Nd@N-6-G exhibits the best catalytic activity among the catalysts studied.
Article
Chemistry, Physical
Juan-Ricardo Castillo-Sanchez, Antoine Rincent, Aimen E. Gheribi, Jean-Philippe Harvey
Summary: This study examines the reliability of force field potentials for Zr, Al-Cu, Al-Cr, and Al-Zr-Ti alloys and finds that current interatomic potentials are not completely transferable. It also provides insights into the solidification processes of pure Al and Al-Cr alloys, showing the dependence on the form of tuning interatomic interactions. Additionally, the precipitation of intermetallic phases in hyper-peritectic Al-Cr alloys is investigated, revealing unexpected results.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Raidel Martin Barrios, Oihana Galparsoro, Aliezer Martinez Mesa, Llinersy Uranga-Pina, Cedric Crespos, Pascal Larregaray
Summary: Quasi-classical trajectory simulations were used to investigate energy transfer during the scattering of hydrogen atoms off hydrogen-covered (110) tungsten surfaces. The study revealed that the presence of pre-adsorbed hydrogen atoms could significantly affect the energy loss process.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Review
Physics, Multidisciplinary
Martin H. Mueser, Sergey Sukhomlinov, Lars Pastewka
Summary: This article provides an overview of the approximate models of interatomic potentials, which are used for effective simulation of many-atom systems. Various empirical interatomic potentials designed to reproduce different properties such as elastic properties, defect energies, bond breaking, bond formation, and redox reactions are reviewed. The functional forms of potentials and their constraints are discussed, highlighting the violation of Cauchy relations for elastic tensor elements and the differences in ratios of defect and cohesive energies and boiling to melting temperature for different types of potentials.
ADVANCES IN PHYSICS-X
(2023)
Article
Chemistry, Multidisciplinary
Anshaj Ronghe, K. Ganapathy Ayappa
Summary: This study examines the effect of angstrom-scale graphene nanopores on water evaporation from salt solutions. Cation-pi interactions between ions and the nanoporous graphene surface significantly affect ion concentrations in the nanopore vicinity, resulting in different evaporation fluxes from different salt solutions. The highest evaporation flux was observed for 0.6 M NaCl solution, similar to seawater composition. Functionalized nanopores reduce surface tension at the liquid-vapor interface, lowering the free energy barrier for water evaporation without affecting ion hydration dynamics. These findings can contribute to the development of low thermal energy input technologies for desalination and separation processes.
Article
Materials Science, Multidisciplinary
Obioma U. Uche, Han G. Le, Logan B. Brunner
Summary: In this study, molecular dynamics simulations were used to investigate the diffusion of two-dimensional, hexagonal silver islands on copper and nickel substrates below room temperature. The results showed that certain sized islands diffuse much faster than others and even single atoms under similar conditions. Low-energy pathways analysis revealed two governing processes: a rapid, glide-centric process and a slower, vacancy-assisted one. Additionally, a model was proposed to predict magic-sized islands in related systems, providing insights for future experimental research on metal-on-metal thin film growth.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
B. N. Yao, Z. R. Liu, D. Legut, R. F. Zhang
Summary: A unified hybrid potential model, incorporating pair-functional potentials for metallic solids and cluster potentials for covalent solids, is proposed to solve critical difficulties in lattice stability for hcp metals and the conflict between stacking-fault energy and cleavage energy for covalent solids. The proposed model shows higher compatibility and feasibility for various metallic and covalent systems than existing potentials.
Article
Chemistry, Physical
Chi-Tien Hsieh, Yu-Tzu Tang, Yeu-Shiuan Ho, Wei-Kai Shao, Mu-Jeng Cheng
Summary: In this study, the possibility of using N-doped graphene as a catalyst for direct methane oxidation to methanol was evaluated using density functional theory. Results showed that doping graphene with two nitrogen atoms can greatly reduce the overall kinetic barrier and facilitate the reaction. This research is of great importance for replacing the oxygen evolution reaction in artificial photosynthesis.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Review
Chemistry, Multidisciplinary
Rishi G. Agarwal, Scott C. Coste, Benjamin D. Groff, Abigail M. Heuer, Hyunho Noh, Giovanny A. Parada, Catherine F. Wise, Eva M. Nichols, Jeffrey J. Warren, James M. Mayer
Summary: This paper provides an update and revision to a 2010 review on proton-coupled electron transfer (PCET) reagent thermochemistry, correcting systematic errors and presenting updated tables of thermochemical values. It discusses new conclusions and opportunities arising from the assembled data and techniques, emphasizing the importance of updated thermochemical cycles in PCET reactions for calculation and measurement of Gibbs free energies. Additionally, the paper introduces several emerging fields in PCET thermochemistry, highlighting the diversity of research being conducted in this rapidly growing field.
Article
Chemistry, Multidisciplinary
Hannah E. Askey, James D. Grayson, Joshua D. Tibbetts, Jacob C. Turner-Dore, Jake M. Holmes, Gabriele Kociok-Kohn, Gail L. Wrigley, Alexander J. Cresswell
Summary: This study presents a method for the direct, modular, and sustainable preparation of alpha-(di)substituted gamma-arylamines using organophotoredox catalysis. The method is versatile, tolerating a broad range of functionalities, and can be scaled up to multigram quantities in continuous flow.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Energy & Fuels
Konstantinos D. Papavasileiou, Loukas D. Peristeras, Andreas Bick, Ioannis G. Economou
Summary: The study investigated the behavior of n-octacosane-water mixtures inside graphene and graphene oxide mesopores under low-temperature Fischer-Tropsch synthesis conditions through atomistic and coarse-grained molecular dynamics simulations. Both simulation methods showed phase separation of the mixture with water and n-octacosane occupying different locations, while the presence of long-chain alcohols affected the mobility of water. The study also demonstrated the use of coarse-grained molecular dynamics with MARTINI force field to study confined mixtures relevant to FTS reactions in the presence of supported catalyst nanoparticles.
Article
Chemistry, Physical
Eva Zunzunegui-Bru, Elisabeth Gruber, Teresa Lazaro, Massimiliano Bartolomei, Marta I. Hernandez, Jose Campos-Martinez, Tomas Gonzalez-Lezana, Stefan Bergmeister, Fabio Zappa, Paul Scheier, Ricardo Perez de Tudela, Javier Hernandez-Rojas, Jose Breton
Summary: In this study, we have observed the largest ordered structure of helium atoms surrounding a monatomic impurity using a newly developed technique. The investigation of HeNCa2+ clusters formed in helium nanodroplets shows magic numbers at N = 12, 32, 44, and 74, indicating the presence of well-ordered shells surrounding the calcium dication. These shells exhibit Mozartkugellike structures and consist of different shapes such as an icosahedron, dodecahedron, and icosidodecahedron.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Biochemistry & Molecular Biology
Cahit Orek, Massimiliano Bartolomei, Cecilia Coletti, Niyazi Bulut
Summary: Gold(I) metal complexes have potential applications as therapeutic agents, and graphene and its derivatives show promise as drug nanocarriers. In this study, the adsorption of a gold(I) N-heterocyclic monocarbene on graphene was computationally investigated. The study found that the drug adsorption on graphene was very favorable, mainly driven by dispersion and electrostatic attraction.
Article
Chemistry, Physical
L. Beatriz Castro-Gomez, Jose Campos-Martinez, Marta I. Hernandez, Ramon Hernandez-Lamoneda
Summary: This study presents a detailed theoretical analysis of the molecular oxygen trimer, investigating its properties through the calculation of potential energy surfaces and performing diffusion Monte Carlo studies. The results reveal that the S = 0 and S = 1 states are almost degenerate, and low-lying isomers exist for most multiplicities. Moreover, the study finds that the cluster structures are significantly floppy in most cases.
Article
Chemistry, Physical
Jose Breton, Javier Hernandez-Rojas, Marta I. Hernandez, Jose Campos-Martinez, Tomas Gonzalez-Lezana
Summary: We propose a new analytical potential energy surface (PES) to describe the interaction between the trihydrogen cation and a helium atom in its electronic ground state. The PES is composed of two contributions: a polarization energy term due to the electric field generated by the molecular cation, and an exchange-repulsion and dispersion interactions represented by atom-bond potentials. The parameters of the PES are fitted from high-level ab-initio calculations and used for global optimization and quantum simulations to study the minimum energy configurations of small He clusters doped with H3+.
Article
Chemistry, Physical
Esther Garcia-Arroyo, Jose Campos-Martinez, Massimiliano Bartolomei, Marta I. Hernandez, Fernando Pirani, Nadine Halberstadt
Summary: In this study, an adiabatic separation of the rotational motion of H2 molecules is applied to build effective pseudoatom-ion potentials for (H2)nNa+/Cl- clusters. The accuracy of this adiabatic model is confirmed by comparing with simulations that explicitly describe molecular rotations. Additionally, differences in cluster stabilities and coordination shells are found depending on the spin isomer, particularly for anionic clusters.
Article
Optics
Qizhen Hong, Loriano Storchi, Massimiliano Bartolomei, Fernando Pirani, Quanhua Sun, Cecilia Coletti
Summary: Rate coefficients for vibrational energy transfer between molecular nitrogen and hydrogen were calculated using a mixed quantum-classical method. These data are crucial for simulating discharges in N-2/H-2 plasma and atmospheric/interstellar medium chemistry. The obtained rates differed significantly from those predicted by first-order perturbation theories. Additionally, different Machine Learning models based on Gaussian Process or Neural Network techniques were analyzed to generate complete datasets of inelastic scattering rate coefficients.
EUROPEAN PHYSICAL JOURNAL D
(2023)
Review
Chemistry, Physical
Stefano Falcinelli, David Cappelletti, Franco Vecchiocattivi, Fernando Pirani
Summary: The present review focuses on the role of the precursor state in controlling the dynamical evolution of elementary processes. The structures and stability of the precursor state are difficult to characterize quantitatively. The formulation of intermolecular forces and the application of phenomenological methods have provided important insights into understanding the precursor state and its evolution. This information is particularly valuable for chemi-ionization reactions and has the potential to benefit other elementary processes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Qizhen Hong, Loriano Storchi, Quanhua Sun, Massimiliano Bartolomei, Fernando Pirani, Cecilia Coletti
Summary: In this study, complete data sets of vibration-to-vibration and vibration-to-translation rate coefficients for N-2-N-2 collisions, as well as transport properties, were calculated in the temperature range 100-9000 K. The improved mixed quantum-classical dynamics approach allowed for more realistic and flexible representations, and the role of intra- and intermolecular potentials on the rates and properties was analyzed. The obtained values are reliable and valuable for communities studying nonlocal thermal equilibrium conditions.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Biochemistry & Molecular Biology
Maria Rutigliano, Fernando Pirani
Summary: The adsorption of nitrogen molecules on a (100) tungsten surface has been studied using a new potential energy surface. Molecular dynamics simulations with a semiclassical collisional method were performed, which included the interaction with surface phonons. The results showed good agreement with experimental data and improved upon previous calculations using Density Functional Theory and long-range van der Waals corrections. Additionally, the dependence of trapping probability on surface temperature for a given collision energy was investigated.
Article
Chemistry, Physical
A. Kurnosov, M. Cacciatore, F. Pirani
Summary: In this study, vibration-to-vibration (VV') exchanges between excited CO and unexcited O2 were investigated using the semiclassical coupled state method. The VV' rate constants were calculated based on a recently proposed accurate surface for the N2-O2 system. The results showed good agreement with experimental determinations.
CHEMICAL PHYSICS LETTERS
(2023)