Article
Astronomy & Astrophysics
R. Lalnuntluanga, A. Giri
Summary: Heavy nuclear targets are used in neutrino oscillation experiments to increase the statistics of neutrino interactions. The complex nuclear environment contributes to systematic uncertainties due to nuclear effects. Insufficient knowledge of neutrino-nucleus interaction and imperfect neutrino energy reconstruction lead to uncertainties in cross-section. Understanding and accurately reconstructing the interaction between neutrinos and nuclei are essential for precision physics. This study quantifies the contributions of the second resonance region in Argon to reduce systematic uncertainties in physics predictions for the DUNE Near Detector.
Article
Biochemistry & Molecular Biology
Sorrasit Jitmitsumphan, Tirayoot Sripetdee, Tharathep Chaimueangchuen, Htet Myet Tun, Sorayot Chinkanjanarot, Nikom Klomkliang, Sira Srinives, Woranart Jonglertjunya, Tau Chuan Ling, Poomiwat Phadungbut
Summary: The study investigates the molecular mechanisms of vapor-liquid phase transitions in bulk and confinement using Monte Carlo simulations with different mesopore geometries. The results reveal the presence of different types of isotherms depending on the system and the simulation box size.
Article
Materials Science, Multidisciplinary
Rong-Guang Xu, Qi Rao, Yuan Xiang, Motong Bian, Yongsheng Leng
Summary: Hybrid GCMC/MD simulations were used to study the adsorption-desorption isotherms of argon molecules confined in nanoscale thickness between commensurate and incommensurate contacts. The mid-density scheme was applied to hysteresis loops to generate equilibrium phases of nanoconfined fluids. Equilibrium structures obtained from GCMC/MD simulations with appropriate chemical potentials can be used as initial configurations for future metadynamics free energy calculations.
Article
Chemistry, Physical
Lumeng Liu, Wenmao Zeng, Shiliang (Johnathan) Tan, Meng Liu, D. D. Do
Summary: The water adsorption behavior on carbonaceous materials is unique and requires a profound understanding of the microscopic process. Experimental results on bimodal micro-mesoporous carbon show different adsorption behaviors at high and low temperatures, which need to be explained from a microscopic perspective. Monte Carlo simulations reveal that the filling of micropores and mesopores is influenced by temperature and thermal fluctuations. These findings provide insights for characterizing bimodal porous carbon through water adsorption.
Article
Biochemistry & Molecular Biology
Pakamas Kohmuean, Worapoj Inthomya, Atichat Wongkoblap, Chaiyot Tangsathitkulchai
Summary: Experimental and simulation studies of adsorption of carbon dioxide and methane in porous activated carbon and carbon nanotube show sensitivity to pore width, with observed isotherm crossings due to molecular packing. Derived pore size distribution from methane or carbon dioxide adsorption data on activated carbon agreed well with analysis of nitrogen adsorption data, and allowed for accurate description of isotherms at various temperatures and for mixtures of carbon dioxide and methane. Good agreement between computed and experimental isotherm data supports the use of a simple adsorption model.
Article
Chemistry, Physical
Aurawanya Tiyawate, Somboon Chaemchuen, Nikom Klomkliang
Summary: This paper investigates the supercritical argon adsorption in connected pores composed of cavity and neck. The study systematically examines the impact of pressure, temperature, and cavity size on density. It also explores the sub-isotherm adsorption in the cavity and neck separately. The findings reveal the presence of three clear peaks in the total excess isotherm when the cavity is significantly larger than the neck.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2023)
Article
Astronomy & Astrophysics
Lee C. Loveridge, Orlando Oliveira, Paulo J. Silva
Summary: By investigating the lattice Landau gauge photon propagator and the average number of Dirac strings, we found that they can be used to identify the confinement-deconfinement transition, which is of first order. In the confined phase, the propagator is finite with a mass gap, and the number of Dirac strings is two orders of magnitude larger compared to the deconfined phase. In the deconfined phase, the theory becomes massless with essentially no Dirac strings present.
Article
Chemistry, Multidisciplinary
Octavio Castano Plaza, Quang K. Loi, Luis F. Herrera F. Diaz, D. D. Do, D. Nicholson
Summary: Monte Carlo simulations were conducted to study argon adsorption on graphite at temperatures below the bulk triple point temperature. Results showed that only the 2D-patch model accurately described the experimental isotherms and the condensation pressures, while the 2D-plane model was unable to accurately describe the characteristics of the adsorbate layers. These results supported the interpretation that boundary growth of an adsorbate patch was the mechanism for argon adsorption at temperatures below the bulk triple point temperature.
Article
Materials Science, Multidisciplinary
Thomas Breithaupt, Lars N. Hansen, Srikanth Toppaladoddi, Richard F. Katz
Summary: Grain size distribution is influenced by the local environment, and larger grains evolve in a random walk manner, leading to a broader distribution than traditional models.
Article
Chemistry, Physical
Jose C. A. Oliveira, Daniel V. Goncalves, Pedro F. G. Silvino, Sebastiao Mardonio Pereira de Lucena
Summary: We compared the pore size distribution (PSD) obtained from CO2 adsorption isotherms on homogeneous and heterogeneous slit activated carbon models. The reactive molecular dynamics model (rMD) showed better fitting to the experimental isotherm and predicted a higher volume of ultramicropores in all activated carbons. Both PSD models accurately predicted light hydrocarbon isotherms, with rMD being more accurate. The study also revealed the limitations of implicit heterogeneous DFT-based models due to differences between AA and UA CO2 models in rMD heterogeneous ultramicropores.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2023)
Article
Thermodynamics
Junqing Chen, Fujie Jiang, Qi Cong, Xiongqi Pang, Kuiyou Ma, Kanyuan Shi, Bo Pang, Dongxia Chen, Hong Pang, Xiaobin Yang, Yuying Wang, Bingyao Li
Summary: With the development of shale gas exploration technology, shale gas has become the primary energy source, and understanding the adsorption of gas in organic-inorganic slit pores is crucial for evaluating shale reservoirs and improving shale gas recovery. This study used molecular simulations to investigate the adsorption behavior of methane in organic-inorganic slit pores in Songliao Basin shale. The results showed that methane is more strongly adsorbed on graphene surfaces than on kaolinite surfaces, and the adsorption capacity is affected by temperature, pressure, and pore size. The findings contribute to accurate evaluation of shale reservoir gas content and enhancement of shale gas recovery.
Article
Astronomy & Astrophysics
Michael S. Albergo, Denis Boyda, Kyle Cranmer, Daniel C. Hackett, Gurtej Kanwar, Sebastien Racaniere, Danilo J. Rezende, Fernando Romero-Lopez, Phiala E. Shanahan, Julian M. Urban
Summary: Recent results suggest that flow-based algorithms are efficient for sampling field distributions in lattice field theory applications. This study provides a numerical demonstration on the robustness of flow-based sampling in the Schwinger model at the critical fermion mass value. Conventional methods, on the other hand, fail to sample all parts of configuration space and lead to significantly underestimated uncertainties.
Article
Chemistry, Physical
Heba A. Younes, Mohamed Taha, Rehab Mahmoud, Hamada M. Mahmoud, Reda M. Abdelhameed
Summary: Water pollution by pharmaceuticals is a significant concern due to ecological risks. In this study, zirconium-based metal-organic frameworks were used to remove the NSAID diclofenac sodium, with UiO-66-(COOFe)(2) showing the highest adsorption capacity and confirming the recyclability of these materials.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Biochemistry & Molecular Biology
C. H. Wong, E. A. Buntov, W. S. Yip, S. To, M. B. Guseva, A. F. Zatsepin
Summary: Through Monte Carlo simulation, we investigated the kink structures in free-standing carbon nanowires under high temperatures. Our study found that short carbon chains exhibit disordered kink structures at high temperatures, which may enhance the chemisorption of negatively charged atoms and provide important insights for the development of high-temperature chemisorption materials.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
Alberto G. Albesa, Andres A. Garcia Blanco, Debora A. Soares Maia, Jhonny Villarroel-Rocha, Jose L. Vicente, Karim Sapag
Summary: This study investigated the surface properties of single wall carbon nanotubes (SWNT) subjected to different treatments, focusing on the adsorption properties of carbon dioxide. Results showed that surface oxygen groups affect the adsorption properties and enthalpies of oxidized SWNT. Monte Carlo simulation and experimental enthalpies of adsorption were suggested as suitable methods for characterizing SWNT adsorption sites.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2021)
Article
Chemistry, Physical
George S. Fanourgakis, Konstantinos Gkagkas, George Froudakis
Summary: Machine learning methods have been extensively used for gas-adsorption research in nanoporous materials, providing fast and accurate predictions. However, the accuracy of predictive models for unknown materials may be compromised due to insufficient training data. In this study, the incorporation of artificial materials data greatly improved the predictions of machine learning algorithms.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Biochemistry & Molecular Biology
Anastasios Gotzias
Summary: This study calculates the free energy of carbon nanoparticles crossing a hydrophobic-hydrophilic interface using molecular dynamics. The results show that the wetting of the internal surface of the nanoparticles is related to nanoconfinement.
Article
Biochemistry & Molecular Biology
Rafaela Maria Giappa, Anastasios G. Papadopoulos, Emmanuel Klontzas, Emmanuel Tylianakis, George E. Froudakis
Summary: Water adsorption in metal-organic frameworks can be tuned by functionalization of their organic linkers to increase hydrophilicity. Functional groups with higher water affinities can form two hydrogen bonds with water molecules and enhance water uptake. Monte Carlo simulations showed that specific functional groups can increase the hydrophilicity of MOF and improve water uptake at relative humidity values up to 30%. The saturation water uptake exceeded 800 cm(3)/cm(3) for all candidates, classifying them as top performing materials for water harvesting.
Article
Biochemistry & Molecular Biology
Dionysios Raptis, Charalampos Livas, George Stavroglou, Rafaela Maria Giappa, Emmanuel Tylianakis, Taxiarchis Stergiannakos, George E. Froudakis
Summary: The study investigates the interaction strength between a set of 43 functionalized benzene molecules and nitrogen dioxide (NO2). Three functional groups with the strongest NO2 interactions were selected for modifying metal-organic frameworks (MOFs), leading to a significant enhancement of their NO2 uptake capacities. This research provides promising modification candidates for improving NO2 uptake performance in various porous materials.
Article
Chemistry, Multidisciplinary
Chiara Muzzi, Anastasios Gotzias, Enrica Fontananova, Elena Tocci
Summary: In this study, molecular dynamics was used to investigate the stability of graphene oxide (GO) layers supported on three different polymeric materials, namely polyvinylidene fluoride (PVDF), pristine polyamide-imide (PAI), and crosslinked polyamide-imide (PAI-cr). The results showed that the outermost GO nanosheets were more distorted than those directly attached to the supports, with the PVDF-supported system exhibiting the greatest distortion. The study also analyzed the density profiles of water molecules and discussed the hydrogen bonds between water hydrogens and the oxygen atoms of the GO functional groups.
APPLIED SCIENCES-BASEL
(2022)
Article
Chemistry, Multidisciplinary
Mozhgan Parsaei, Kamran Akhbari, Emmanuel Tylianakis, George E. Froudakis, Jonathan M. White, Satoshi Kawata
Summary: Two Co-based metal-organic frameworks (MUT-6 and MUT-7) with innovative structures were synthesized and fully characterized. MUT-7 showed outstanding adsorption performance and is a promising candidate for drug delivery of quercetin.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Multidisciplinary
Dimitra Giasafaki, Christina Mitzithra, Vassiliki Belessi, Theodora Filippakopoulou, Apostolos Koutsioukis, Vasilios Georgakilas, Georgia Charalambopoulou, Theodore Steriotis
Summary: Graphene/metal nanocomposites have great potential in electronic applications. In this study, highly conductive hydrophilic hybrids of simultaneously functionalized and reduced graphene oxide (f-rGO) and silver nanowires (AgNWs) were synthesized using two different methods. The electrical properties of the hybrids were found to be dependent on the weight ratios of the components and the formation process. The combination of graphene derivatives and AgNWs showed a synergistic effect in improving the overall electrical conductivity. The f-rGO/AgNWs composites were shown to be promising conductive inks for flexible electronics.
Article
Materials Science, Multidisciplinary
Maria-Eirini Grigora, Zoi Terzopoulou, Diana Baciu, Theodore Steriotis, Georgia Charalambopoulou, Eleni Gounari, Dimitrios N. Bikiaris, Dimitrios Tzetzis
Summary: This study investigated the effect of two different types of bioactive coatings on the properties of 3D printed poly(lactic acid)/montmorillonite nanocomposite scaffolds. The scaffolds were coated with ordered mesoporous strontium bioglass (SrBG) and SrBG combined with nanohydroxyapatite (nHA) using a simple dip coating procedure. The coatings improved the hydrophilicity, elastic modulus, and hardness of the scaffolds. Moreover, the coating process enhanced biomineralization and promoted the differentiation of stem cells towards osteoblasts, making it a fast, economical, and effective method for bone tissue engineering applications.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Chemistry, Inorganic & Nuclear
Filippo Peru, Seyedhosein Payandeh, Torben R. Jensen, Georgia Charalambopoulou, Theodore Steriotis
Summary: A composite material of 0.71 LiBH4-0.29 NaBH4 and CMK-3 carbon with nanopores was successfully synthesized, showing improved hydrogen absorption-desorption kinetics. After five cycles, the composite maintained a consistent uptake of about 3.5 wt.% H-2. The enhanced kinetics were attributed to carbon-hydride surface interactions and the heat transfer capability of the carbon support. The nanopore confinement may also contribute to the improved reversibility.
Article
Chemistry, Physical
Panagiota Bika, Ilias Papailias, Tatiana Giannakopoulou, Christos Tampaxis, Theodore A. Steriotis, Christos Trapalis, Panagiotis Dallas
Summary: New heterojunction materials were synthesized by molecularly bonding the monomers of a covalent organic framework on the template of carbon nitride. These materials showed enhanced CO production rates compared to traditional materials in the photocatalytic reduction of carbon dioxide.
Article
Chemistry, Multidisciplinary
Charalampos G. Livas, Emmanuel Tylianakis, George E. Froudakis
Summary: In this study, ab initio calculations and Monte Carlo simulations were used to investigate the impact of linker functionalization on the storage ability of nitric oxide in metal-organic frameworks. The results revealed that certain functional groups can enhance the interaction strength between the nitric oxide and the frameworks, suggesting potential modification candidates.
CHEMISTRY-SWITZERLAND
(2022)
Article
Chemistry, Multidisciplinary
Javad Iskandarov, George S. Fanourgakis, Shehzad Ahmed, Waleed Alameri, George E. Froudakis, Georgios N. Karanikolos
Summary: In this study, machine learning models were used to predict the apparent viscosity of carbon dioxide foam and determine the critical foam quality and maximum apparent foam viscosity under different conditions. This helps to control CO2 mobility and optimize enhanced oil recovery and carbon sequestration.
Review
Energy & Fuels
Linda Zhang, Mark D. Allendorf, Rafael Balderas-Xicohtencatl, Darren P. Broom, George S. Fanourgakis, George E. Froudakis, Thomas Gennett, Katherine E. Hurst, Sanliang Ling, Chiara Milanese, Philip A. Parilla, Daniele Pontiroli, Mauro Ricco, Sarah Shulda, Vitalie Stavila, Theodore A. Steriotis, Colin J. Webb, Matthew Witman, Michael Hirscher
Summary: This review article discusses the physisorption of hydrogen in nanoporous materials for efficient hydrogen storage. The article covers the fundamentals of hydrogen adsorption in these materials, assessment of their storage performance, and recent advancements in the field. The article also explores the use of neutron scattering and computational methods for characterizing hydrogen adsorption and discovering new materials for hydrogen storage. Additionally, the article addresses important issues such as sustainable materials synthesis and improving reproducibility of experimental data.
PROGRESS IN ENERGY
(2022)
Article
Chemistry, Multidisciplinary
Charalampos G. Livas, Emmanuel Tylianakis, George E. Froudakis
Summary: In this study, the interaction strength between a series of functionalized benzenes and CO molecules was calculated. It was found that phenyl hydrogen sulfate showed the strongest interaction with CO. By applying three top-performing functional groups to MOFs, the CO uptake ability of the modified MOFs was significantly improved compared to the unfunctionalized MOFs.
CHEMISTRY-SWITZERLAND
(2022)
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)
