Article
Mechanics
Sota Yamamura, Kota Fujiwara, Kota Honda, Hiroyuki Yoshida, Naoki Horiguchi, Akiko Kaneko, Yutaka Abe
Summary: Liquid spreading and atomization due to jet impingement in liquid-liquid systems is crucial for understanding the cooling behavior of high temperature molten martial into shallow water pool. This study employed 3D-LIF measurements and reconstruction to quantify the unsteady three-dimensional behavior of the liquid spreading and atomization. The spreading behavior of the liquid film was suppressed compared to gas-liquid systems, and the number of atomized droplets increased with flow velocity.
Article
Engineering, Mechanical
N. V. Mikhailova, I. V. Smirnov, V. V. Balandin, V. Vl. Balandin, A. M. Bragov, Yu. V. Petrov
Summary: This paper presents an experimental and theoretical study on spallation fracture delay, providing evidence for its existence and proposing the use of incubation time approach to calculate fracture stress.
INTERNATIONAL JOURNAL OF IMPACT ENGINEERING
(2022)
Article
Materials Science, Multidisciplinary
Reisya Ichwani, Stephen Price, Oluwaseun K. Oyewole, Rodica Neamtu, Winston O. Soboyejo
Summary: Low-cost perovskite solar cells have achieved a power conversion efficiency of up to 25% in lab-scale devices. However, to be commercially viable, these cells need to be both efficient and scalable in production. In this study, a machine learning approach was used to optimize spray parameter settings and predict photoconversion efficiency values, resulting in an increased experimental PCE. Additionally, a Convolutional Neural Network was utilized to improve understanding of defect formation mechanism in the perovskite structures.
MATERIALS & DESIGN
(2023)
Article
Environmental Sciences
Chris Seijger
Summary: Climate change, environmental awareness, and food security are new priorities societies pursue. Agricultural water management needs reform to accommodate these priorities. An analytical framework is introduced to link societal shifts to actual reform in agricultural water management and assess the extent of change.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Chemistry, Multidisciplinary
Sean A. Roget, Kimberly A. Carter-Fenk, Michael D. Fayer
Summary: In highly concentrated salt solutions, the presence of ions disrupts the water hydrogen bond network and forces the water to restructure into a water-ion network. Compared to bulk water, concentrated salt solutions have stronger water-water hydrogen bonds and restricted water molecule motion. Spectroscopic measurements and analysis allow us to observe the structural evolution of the water-ion network and the rearrangement of water molecules.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Peng Zhao, Kakuya Ueda, Ryosuke Sakai, Masahiro Ehara, Atsushi Satsuma, Shigeyoshi Sakaki
Summary: Theoretical and experimental investigations reveal that Cu-doping can significantly enhance the catalytic activity of MCr2O4 (M = Mg and Zn) for CO oxidation. Cu-dopants exist on the surface layer of MCr2O4(1 1 1), and CO oxidation occurs through the Mars van Krevelen mechanism with the first CO2 desorption being the rate-determining step. The electron density transfer from the dissociating O atom to the surface M atom is facilitated by Cu-dopant, leading to accelerated OV formation and improved catalytic activity.
APPLIED SURFACE SCIENCE
(2022)
Article
Computer Science, Interdisciplinary Applications
Abhinav Subramanian, Sankaran Mahadevan
Summary: The paper presents a methodology for predicting dynamic system response using data from tests on different experimental configurations. The model form errors are estimated for the experimental configuration and propagated to the prediction configuration.
JOURNAL OF COMPUTATIONAL PHYSICS
(2021)
Article
Engineering, Environmental
Mei-Yi Fan, Yihang Hong, Yan-Lin Zhang, Tong Sha, Yu-Chi Lin, Fang Cao, Hai Guo
Summary: China's nitrogen oxide (NOx) emissions have significantly changed, but nonfossil fuel NOx emissions in urban areas are not well controlled. This results in a substantial underestimation of their importance compared to known fossil fuel NOx emissions. Using machine learning, we developed an approach that accurately generates a long time series of the nitrogen isotopic composition of atmospheric nitrate. The results showed a decrease in nitrate isotopic composition in Chinese megacities, indicating an enhanced contribution of nonfossil fuel NOx emissions and a transformation of China's energy structure.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Kota Murakami, Yuta Mizutani, Hiroshi Sampei, Atsushi Ishikawa, Yuta Tanaka, Sasuga Hayashi, Sae Doi, Takuma Higo, Hideaki Tsuneki, Hiromi Nakai, Yasushi Sekine
Summary: This study investigated H atom adsorption and migration over CeO2-based materials surfaces through density functional theory calculations. The results showed that electron-deficient lattice oxygen and flexible CeO2 matrix played crucial roles in strong H atom adsorption, while smaller valence and ionic radius heterocations induced electron-deficient lattice oxygen and enhanced the flexibility of the CeO2 matrix. Furthermore, the influence of doping-controlled H atom adsorption on surface proton migration and catalytic reactions involving surface protonics was confirmed, showing a clear correlation between H atom adsorption energy and surface protonics.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Engineering, Environmental
Anahita Esmaeilian, Dionysios D. Dionysiou, Kevin E. OShea
Summary: Glyphosate, the most used herbicide in the world, poses a serious threat to terrestrial and aquatic ecosystems. In this study, magnetic nanosorbents coated with humic acid were used to investigate the removal of glyphosate through adsorption. The results showed that the humic acid coated magnetic nanomaterials exhibited a high adsorption capacity for glyphosate and the adsorption process followed pseudo second-order kinetic and Langmuir isotherm models. The modeling approach using dimensional analyses with the application of Buckingham's pi theorem showed excellent agreement between predicted and experimental results.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Song Xia, Dongdong Zhang, Yingkai Zhang
Summary: Significant advances have been made in developing machine learning methods for predicting molecular energetics. A multitask deep ensemble model, sPhysNet-MT-ens5, is presented in this work, which can accurately predict electronic energies and transfer free energies of molecules in different phases. The model achieves state-of-the-art performances on experimental data sets, predicting hydration free energy with RMSE of 0.620 kcal/mol and logP with RMSE of 0.393.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Analytical
Bo Hu, Yunzhe Li, Lairong Yin
Summary: A flexible dynamic model of a valve train system was proposed to predict dynamic responses accurately at high speeds, serving as an important reference for engine design and optimization.
Article
Thermodynamics
Guannan Hao, Xiangwei Dong, Zengliang Li
Summary: A novel structure of piezoelectric substrate combining polyvinylidene fluoride beams with elastic film has been proposed for low-energy consumed devices. It shows higher performance in energy collection from water droplet impact compared to typical structures, improving energy conversion efficiency and flexibility in applications.
Article
Green & Sustainable Science & Technology
Shiva Kumar, S. V. Kota Reddy, Sampath Suranjan Salins
Summary: This study focuses on the fabrication of a multistage reciprocating humidifier and evaluates its performance parameters. The results show that the experimental and predicted performance parameters are in agreement, and higher number of stages lead to lower performance and increased energy consumption.
SUSTAINABLE ENERGY TECHNOLOGIES AND ASSESSMENTS
(2022)
Article
Materials Science, Multidisciplinary
Sajjad Hussain, Kamran Akbar, Dhanasekaran Vikraman, Iqra Rabani, Wooseok Song, Ki-Seok An, Hyun-Seok Kim, Seung-Hyun Chun, Jongwan Jung
Summary: Platinum-based dichalcogenides, specifically PtTe2, have shown superior catalytic activity and stability for hydrogen evolution compared to PtS2 and PtSe2. The small Gibbs free energy for H-adsorption of PtTe2 plays a key role in achieving excellent electrocatalysis and stability. Further research in this area could lead to significant advancements in using Pt-based dichalcogenides for hydrogen evolution electrocatalysis.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2021)
Article
Chemistry, Physical
Zeke A. Piskulich, Damien Laage, Ward H. Thompson
Summary: The study provides a detailed analysis of the time scales and activation energies associated with spectral diffusion in water molecules. The results show that the longest time scale of spectral diffusion is not directly related to hydrogen-bond exchanges, with the dominant contribution coming from hydrogen-bond rearrangements. The study highlights the complexity of the dynamics involved in hydrogen bonds in isotopically dilute water.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Jean-Francois Olivieri, James T. Hynes, Damien Laage
Summary: The reduction in dielectric constant of water confined within nanometer-sized channels is primarily attributed to long-ranged anisotropic dipole correlations and the excluded-volume effect of low-dielectric confining material, rather than important alignment of interfacial water molecules. The gradual recovery of bulk permittivity is influenced by long-range electrostatics, not structural features.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Guillaume Stirnemann
Summary: The article discusses the impact of mechanical forces on macromolecular structures and their interactions in biological processes. It highlights the dependence of cell shape, motion, and differentiation on mechanical stimuli and the use of experimental techniques and particle-based simulations to understand the involved mechanisms.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Alejandro Diaz-Marquez, Guillaume Stirnemann
Summary: Thermodiffusion is a phenomenon where molecules in a mixture exhibit concentration gradients under a temperature gradient. Research suggests that the difference in masses between mixture components affects the Soret coefficient significantly, and adjusting the mass of solute and solvent can change the solution from thermophobic to thermophilic.
EUROPEAN PHYSICAL JOURNAL E
(2022)
Article
Chemistry, Physical
Axel Gomez, Zeke A. Piskulich, Ward H. Thompson, Damien Laage
Summary: This study investigates the molecular mechanism of water diffusion through molecular dynamics simulations and analytic modeling. The researchers establish a quantitative connection between the water diffusion coefficient and hydrogen-bond jump exchanges, and provide an explanation for the coupling between translational, rotational, and hydrogen-bond dynamics in liquid water.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Marc Mora, Stephanie Board, Olivier Languin-Cattoen, Laura Masino, Guillaume Stirnemann, Sergi Garcia-Manyes
Summary: Non-native disulfide bonds are dynamic covalent bridges formed in proteins, which can be detected using mechanical force and are associated with protein function and aggregation diseases.
Article
Chemistry, Multidisciplinary
Miguel de la Puente, Rolf David, Axel Gomez, Damien Laage
Summary: The acidity at the air-water interface decreases compared to the bulk, but is higher below the interface. This has important implications for environmental and biochemical processes.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Zakarya Benayad, Matthias Bova Saint-Andre, Guillaume Stirnemann
Summary: Phosphates are important biomolecules but difficult to form, challenging the RNA World hypothesis. This study used computational simulations to investigate the reaction mechanism and energy landscape of phosphate ester bonds. The results showed that different protonation states and the involvement of solvent water molecules played roles in the reaction. The study provides insights for future studies on more accurate descriptions of chemical reactivity.
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Physics, Multidisciplinary
Nicolas Bolik-Coulon, Olivier Languin-Cattoen, Diego Carnevale, Milan Zachrdla, Damien Laage, Fabio Sterpone, Guillaume Stirnemann, Fabien Ferrage
Summary: Nuclear magnetic relaxation is commonly used for studying protein dynamics, but the model-free approach falls short when it comes to describing large carbon-13 relaxation datasets in protein side chains. To overcome this limitation, molecular dynamics simulations are employed to design explicit models of motion and solve Fokker-Planck diffusion equations, resulting in improved agreement with relaxation data, mechanistic insight, and a direct linkage to configuration entropy.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Physical
Aimeric Dabin, Guillaume Stirnemann
Summary: RNAduplexes are rare but have important biological roles. They are end-products of template-based RNA replication and have implications for primitive forms of life. The mechanism of RNA (and DNA) duplex thermal denaturation is not well understood.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Multidisciplinary
Miguel de la Puente, Damien Laage
Summary: Acidity is a crucial factor in determining the chemical reactivity of atmospheric aqueous aerosols and water microdroplets used for catalysis. This study combines density functional theory-based molecular simulations with neural networks and analytic models to investigate the acidity of droplets and thin films in the size range from nanometers to micrometers. The results reveal that the acidity is controlled by the properties of the air-water interface as well as the surface-to-volume ratio, and that there are concentration gradients of hydronium and hydroxide ions at the interface. These findings have implications for understanding chemical reactivity in atmospheric aerosols and catalysis in aqueous microdroplets.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Jean-Francois Olivieri, James T. Hynes, Damien Laage
Summary: The dynamics of water at interfaces between an electrode and an electrolyte play a crucial role in the transportation of redox species and the kinetics of charge transfer reactions. In this study, molecular dynamics simulations were used to investigate the water dynamics at the interface between aqueous NaCl solutions and graphene electrodes, and the effects of ion concentration and electrode potential were examined. The results showed that water dynamics exhibited asymmetric behavior, slowing down at positively charged electrodes and accelerating at negatively charged electrodes. The behavior was mainly determined by the electrode potential at negative potentials, while it was influenced by both ion-water and electrode-water interactions at positive potentials.
FARADAY DISCUSSIONS
(2023)
Review
Chemistry, Multidisciplinary
Guillaume Stirnemann
Summary: Single molecule force-spectroscopy techniques provide molecular-scale details about biochemical and biological mechanisms, and computational and simulation approaches play a key role in interpreting experimental data. This review presents recent progress in the molecular interpretation of single-molecule force spectroscopy experiments on proteins and protein-related systems.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Axel Gomez, Zeke A. Piskulich, Ward H. Thompson, Damien Laage
Summary: This study uses molecular dynamics simulations and analytical modeling to determine the molecular mechanism of water diffusion, establishing a quantitative relationship between the water diffusion coefficient and hydrogen-bond jump exchanges. It explains the different temperature dependences of dynamics and discusses the implications for water diffusion in supercooled conditions and water transport in complex aqueous systems.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)