Article
Chemistry, Physical
Yi-Feng Wang, Yi-Bo Wang, Xin He, Ben-Xi Zhang, Yan-Ru Yang, Xiao-Dong Wang, Duu-Jong Lee
Summary: This study investigates the retraction dynamics of low-viscosity water nanodroplets on different surfaces through molecular dynamics simulations. Two retraction regimes, inertial and capillary regimes, are defined, and the retraction velocities are found to depend on the impact velocity and surface wettability.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Multidisciplinary
Zhiming Ru, Haifei Liu, Liming Xing, Yu Ding
Summary: A well-balanced lattice Boltzmann model has been developed to solve the solute transport problem in shallow water flows with obvious water depth gradient changes. The model successfully reduces the third-order error by decomposing the diffusion term and combining it into the advection term to produce pseudo velocity. Two schemes, center and linked schemes, have been developed to handle different treatments of water depth gradient in the equilibrium distribution function, both ensuring solute mass conservation.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2021)
Article
Engineering, Civil
Yu Liu, Zhenhua Chai, Xiuya Guo, Baochang Shi
Summary: The LB model proposed in this paper effectively recovers viscosity and eliminates additional errors, improving accuracy and ensuring system conservation. Additionally, the model considers the influence of rainfall intensity on shallow water flow, accurately studying problems such as overland flows.
JOURNAL OF HYDROLOGY
(2021)
Article
Physics, Mathematical
Bernhard Kepka
Summary: We study a modified Boltzmann equation with an additional drift term characterized by matrix A, alongside the collision operator. We focus on a Maxwell gas with an angular singularity in the collision kernel. This equation is used to analyze homoenergetic solutions to the Boltzmann equation. Assuming smallness of the drift term, we prove that the longtime behavior converges to self-similar solutions. Working within the framework of measure-valued solutions with finite moments of order p > 2, we establish the existence, uniqueness, and stability of these self-similar solutions for sufficiently small A. Moreover, we demonstrate that these solutions have finite moments of arbitrary order if A is sufficiently small. Additionally, the presence of a singular collision operator allows us to prove the smoothness of these self-similar solutions. Finally, we examine the asymptotics of specific homoenergetic solutions, extending previous results from the cutoff case to non-cutoff Maxwell gases.
JOURNAL OF STATISTICAL PHYSICS
(2023)
Article
Engineering, Civil
Yulong Zhu, Yafen Zhang, Jiaqiang Yang, Binh T. Nguyen, Yuankun Wang
Summary: This work presents a novel method to calculate the distributed water depth and flow velocity of heavy rainfall-induced stormwater runoff. The method fully integrates the conceptual hydrological model and hydrodynamic model, resulting in low difficulty, high accuracy, and high efficiency.
JOURNAL OF HYDROLOGY
(2022)
Article
Chemistry, Physical
Chih-Kai Lin, Qian-Rui Huang, Ying-Cheng Li, Ha-Quyen Nguyen, Jer-Lai Kuo, Asuka Fujii
Summary: Infrared predissociation spectroscopy was used to record the intriguing vibrational features of solvated protonated methanol between 2400-3800 cm(-1). The positions of OH stretching modes absorption bands are sensitive to solvation environments, with changes in these environments leading to changes in vibrational features. Theoretical analyses based on ab initio anharmonic algorithm not only reproduce experimentally observed features, but also elucidate the magnitudes of couplings and interplay between two mechanisms, providing convincing assignments of spectral patterns.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Environmental Sciences
Asa Widen, Birgitta Malm Renofalt, Erik Degerman, Dag Wisaeus, Roland Jansson
Summary: Hydropeaking, a common procedure to optimize hydropower production, negatively affects riverine habitats. Restricting zero-flow events can improve ecological benefits while reducing hydropower production.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Astronomy & Astrophysics
Edgar Mendoza, Miguel Carvajal, Manuel Merello, Leonardo Bronfman, Heloisa M. Boechat-Roberty
Summary: The chemistry of formaldehyde in interstellar cold gas is crucial for understanding the formation of complex organic molecules. In order to explore the massive protostellar object G331, we conducted a comprehensive study of H2CO isotopologues, HCO+, and H2COH+. Our observations and analyses revealed that formaldehyde is present in a wide temperature range of gas, while HCO+ and H2COH+ are primarily associated with colder gas. The observation of these molecules provides insights into the active gas-grain chemistry of massive protostellar objects.
ASTROPHYSICAL JOURNAL
(2023)
Article
Chemistry, Inorganic & Nuclear
V. P. Voloshin, Yu. I. Naberukhin
Summary: The autocorrelation functions of water molecules' center of mass velocity, hydrogen atoms' translational velocity, and the overall molecule's rotational velocity were calculated using molecular dynamics, and their spectra were obtained. The study investigated the influence of temperature and pressure on these spectra. The research revealed that these spectra accurately reflect the characteristics of various types of motion, demonstrating the correlation between molecular rotation and its motion, and distinguishing individual molecular motions within the neighboring cage and their participation in collective motions of different scales.
JOURNAL OF STRUCTURAL CHEMISTRY
(2023)
Article
Biochemical Research Methods
Jusuf M. Khreis, Julia Reitshammer, Violaine Vizcaino, Kevin Klawitter, Linda Feketeova, Stephan Denifl
RAPID COMMUNICATIONS IN MASS SPECTROMETRY
(2018)
Article
Chemistry, Multidisciplinary
Michael Lesslie, Yang Yang, Allan J. Canty, Elettra Piacentino, Francis Berthias, Philippe Maitre, Victor Ryzhov, Richard A. J. O'Hair
CHEMICAL COMMUNICATIONS
(2018)
Article
Optics
Martin Kuhn, Stefan Raggl, Paul Martini, Norbert Gitzl, Masoomeh Mahmoodi Darian, Marcelo Goulart, Johannes Postler, Linda Feketeova, Paul Scheier
EUROPEAN PHYSICAL JOURNAL D
(2018)
Article
Physics, Atomic, Molecular & Chemical
Jusuf M. Khreis, Sukanya Pandeti, Linda Feketeova, Stephan Denifl
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2018)
Article
Biochemical Research Methods
Francis Berthias, Belkis Maatoug, Gary L. Glish, Fathi Moussa, Philippe Maitre
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2018)
Article
Chemistry, Physical
F. Berthias, L. Feketeova, H. Abdoul-Carime, F. Calvo, B. Farizon, M. Farizon, T. D. Maerk
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)
Article
Astronomy & Astrophysics
L. Feketeova, A. Pelc, A. Ribar, S. E. Huber, S. Denifl
ASTRONOMY & ASTROPHYSICS
(2018)
Article
Physics, Atomic, Molecular & Chemical
Yali Wang, Eskander Alhajji, Bernard Rieul, Francis Berthias, Philippe Maitre
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2019)
Article
Chemistry, Analytical
Francis Berthias, Matthew A. Baird, Alexandre A. Shvartsburg
Summary: Since the 1980s, D-amino acid-containing peptides (DAACPs) have been discovered in animals, showing tremendous functional specificity at extremely low levels. The introduction of the new technique differential IMS (FAIMS) has successfully separated all 18 pairs of epimer species, showcasing a 2.5X resolution increase compared to trapped IMS.
ANALYTICAL CHEMISTRY
(2021)
Article
Biochemical Research Methods
Francis Berthias, Berwyck L. J. Poad, Hayden A. Thurman, Andrew P. Bowman, Stephen J. Blanksby, Alexandre A. Shvartsburg
Summary: The prevalence and functional importance of isomeric biomolecules in biochemistry is a hot topic, but identifying and distinguishing them can be challenging due to identical mass. Modern mass spectrometry offers compositional assignments, but proteomics and lipidomics are still facing difficulties in deciphering functional networks due to lack of isomeric depth. The introduction of a new platform utilizing high-resolution differential ion mobility spectrometry (FAIMS) and ozone-induced dissociation (OzID) provides a solution for identifying isomeric lipids. Metal cationization improves FAIMS resolution, but the yield diminishes for certain metals like Cu+. Argentination strikes a balance between separation efficiency and diagnostic fragmentation for optimal FAIMS/OzID performance.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2021)
Article
Chemistry, Analytical
Eskander Alhajji, Ayoub Boulghobra, Myriam Bonose, Francis Berthias, Fathi Moussa, Philippe Maitre
Summary: Despite recent technological developments, the separation and direct characterization of transient intermediates remains a challenge. This study successfully isolated, characterized, and quantified quinonoid dihydrobiopterin (qH2Bip) using three integrated MS/MS methods, providing a foundation for further research.
ANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Analytical
Francis Berthias, Hayden A. Thurman, Gayani Wijegunawardena, Haifan Wu, Alexandre A. Shvartsburg, Ole N. Jensen
Summary: Advances in proteomics have shown the ubiquity and biological importance of diverse proteoforms. The ability to separate and analyze intact isomeric proteoforms is crucial for understanding their functions. A novel technique using trapped IMS was demonstrated to achieve baseline resolution of isomeric proteoforms, opening new avenues in proteomics and epigenetics.
ANALYTICAL CHEMISTRY
(2022)
Article
Chemistry, Analytical
Francis Berthias, Yali Wang, Eskander Alhajji, Bernard Rieul, Fathi Moussa, Jean-Francois Benoist, Philippe Maitre