Article
Chemistry, Physical
Michael S. Scholz, William G. Fortune, Omri Tau, Helen H. Fielding
Summary: This paper presents an efficient method for retrieving true UV photoelectron spectra of aqueous solutions by combining Monte Carlo simulations of electron scattering and spectral inversion, with molecular dynamics simulations of depth profiles of organic solutes in water solution.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Michael S. Scholz, William G. Fortune, Omri Tau, Helen H. Fielding
Summary: This study presents an efficient method for retrieving true UV photoelectron spectra of aqueous solutions, combining Monte Carlo simulations of electron scattering and spectral inversion with molecular dynamics simulations of depth profiles of organic solutes in aqueous solution.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Environmental Sciences
Heyang Sun, Tianyi Chen, Liwen Zhang, Deming Dong, Yanchun Li, Zhiyong Guo
Summary: The distribution of fluorinated antibiotics in ice-water systems is influenced by phase changes and solute-rich boundary layer, as well as the water solubility and molecular structure of the antibiotics.
ENVIRONMENTAL POLLUTION
(2022)
Article
Environmental Sciences
Kailiang Zhao, Guofeng Zhu, Huali Tong, Liyuan Sang, Lei Wang, Yuwei Liu, Yuanxiao Xu, Jiawei Liu, Xinrui Lin, Wenhao Zhang, Linlin Ye
Summary: The distribution of cloud water in the Yellow River Basin shows distinct temporal and spatial characteristics, with higher content in the eastern region compared to the west. The average annual atmospheric water vapor content is increasing.
Article
Chemistry, Physical
M. Mohib Ur Rehman, Gyoko Nagayama
Summary: In this study, it was found that the presence of micro/nanostructured surfaces significantly affects the evaporation rate of droplets, with the wettability and volume of the droplets further influencing this effect. Theoretical and experimental results showed agreement when the scale of the solid-liquid-vapor interface (slv) was negligible. For microstructured surfaces, the scale of the slv interface could reach 253-940 μm, and the evaporation rate at the slv interface accounted for 16-48% of the total evaporation rate. The scale and rate of the slv interface increased with a decrease in the initial contact angle or an increase in the droplet volume. These findings are important for practical engineering and medical applications involving droplet evaporation on micro/nanostructured surfaces.
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
(2023)
Article
Chemistry, Multidisciplinary
H. P. Tran, L. Delance, N. Passade-Boupat, E. Verneuil, F. Lequeux, L. Talini
Summary: The study reveals that single bubbles or foams formed in mixtures of liquids have longer lifetimes due to differences in bulk and interfacial concentrations inducing a thickness dependence of surface tension, resulting in a stabilizing Marangoni effect. Nonlinear variations of surface tension with composition in asymmetric binary mixtures are found to be associated with large foam lifetimes. This research sheds new light on foamability without added surfactants by discussing variations in surface tension based on a simple thermodynamic model.
Article
Chemistry, Multidisciplinary
Cesar Mendoza-Martinez, Michail Papadourakis, Salome Llabres, Arun A. Gupta, Paul N. Barlow, Julien Michel
Summary: In this study, the selectivity of a drug-like small molecule in modulating the disorder-to-order transition of a protein is investigated. The results show that the molecule induces order in a specific region of the protein, shifting the balance of the protein complex. This research is of significance in targeting intrinsically disordered regions in medicinal chemistry.
Article
Biochemistry & Molecular Biology
Amiu Shino, Maina Otsu, Koji Imai, Kaori Fukuzawa, Ella Czarina Morishita
Summary: Interest in small molecules targeting RNA is growing, but challenges remain. This study demonstrates the use of a fluorescence-based assay to screen small molecule libraries for binding and stabilization of an RNA stem-loop. The results show that fluoroquinolones bind to the target in a similar manner, supported by biophysical assays. Fragment molecular orbital calculations are used to dissect the interactions between fluoroquinolones and RNA, predicting binding free energies. The study highlights the importance of orthogonal assays in compound selection and the usefulness of FMO calculations in rational design of RNA-targeted small molecules.
ACS CHEMICAL BIOLOGY
(2023)
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
Banshi Das, Amalendu Chandra
Summary: The structure, dynamics, and vibrational spectroscopy of a water surface covered by a monolayer of stearyl alcohol (STA) are investigated. It is found that the STA-water interface is narrow with an ordered arrangement of STA molecules, resulting in a slowing down of the dynamics of interfacial water molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Nanoscience & Nanotechnology
Li Shiuan Ng, Carice Chong, Xin Yi Lok, Veronica Pereira, Zhi Zhong Ang, Xuemei Han, Haitao Li, Hiang Kwee Lee
Summary: Liquid-liquid interfacial reaction offers a greener and more efficient chemistry, but current methods suffer from the need for a large amount of solvent/reactant/emulsifier and poor reaction performance. Researchers have now achieved an efficient interfacial reaction by creating a magnetic-responsive microscale liquid-liquid interface and utilizing its dynamic spinning motion to rapidly converge biphasic reactants. This design boosts reaction efficiency and equilibrium constant, providing enormous opportunities for efficient multiphase reactions in various applications.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Multidisciplinary Sciences
Xiangrui Kong, Dimitri Castarede, Erik S. Thomson, Anthony Boucly, Luca Artiglia, Markus Ammann, Ivan Gladich, Jan B. C. Pettersson
Summary: A surface-promoted sulfate-reducing ammonium oxidation reaction was found to occur spontaneously on common inorganic aerosol surfaces undergoing solvation, involving key intermediate species and leading to unexpected products. The discovery sheds light on chemistry uniquely associated with a solvating surface, presenting great potential to address current puzzles in heterogeneous chemistry.
Article
Chemistry, Physical
Martin Tschoepe, Guntram Rauhut
Summary: Rotational and rovibrational spectra play a key role in astrophysical studies, atmospheric science, pollution monitoring, and other active research fields. The calculation of these spectra is sensitive to various parameters, and careful monitoring of all parameters is required to obtain reliable results. This study investigated the dependence of high-resolution rovibrational spectra on the truncation order of the mu-tensor and the Coriolis coupling operator of the Watson operator. The dependence of the infrared intensities of the rovibrational transitions on an n-mode expansion of the dipole moment surface was also investigated. Benchmark calculations were performed for thioformaldehyde, a molecule that has been used as a test molecule in previous studies due to its sensitivity to rovibrational spectra. All calculations were based on rovibrational configuration interaction theory, and the high-order terms of the mu-tensor, which were newly implemented, were discussed briefly.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Thermodynamics
Masahito Nishikawara, Shohei Tomita, Hiroshi Yokoyama, Hideki Yanada
Summary: Loop heat pipes (LHPs) are promising in thermal control systems and understanding the phase distribution is important for improving evaporator performance. This study visualized the liquid-vapor phase distribution on the contact surface and investigated its relationship with the heat-transfer coefficient.
APPLIED THERMAL ENGINEERING
(2024)
Article
Chemistry, Analytical
Ying Yu, Hanjiao Chen, Qian Zhao, Qing Mou, Liang Dong, Ruilin Wang, Zeming Shi, Ying Gao
Summary: Enhancement and/or suppression effects on the photochemical vapor generation (PVG) of 17 elements at the gas-liquid interface were observed, with up to 7.3-fold increase in analytical sensitivity in the presence of gas-liquid interface(s) compared to traditional methods. The introduction of gas-liquid interface(s) and elevated temperature likely facilitated radical generation, subsequent reactions, and separation/detection of volatile species of elements, while unstable intermediate substances/products decomposed at high temperatures, decreasing analyte signal response. This finding contributes to understanding element transport under UV irradiation and has potential applications in trace element analysis in environmental and biological samples.
ANALYTICAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Xinli You, Mangesh I. Chaudhari, Susan B. Rempe, Lawrence R. Pratt
JOURNAL OF PHYSICAL CHEMISTRY B
(2016)
Article
Chemistry, Physical
Mangesh I. Chaudhari, Susan B. Rempe, Lawrence R. Pratt
JOURNAL OF CHEMICAL PHYSICS
(2017)
Article
Chemistry, Physical
L. Tan, L. R. Pratt, M. I. Chaudhari
JOURNAL OF PHYSICAL CHEMISTRY B
(2018)
Article
Chemistry, Multidisciplinary
Leila Pashazanusi, Moses Oguntoye, Shreyas Oak, Julie N. L. Albert, Lawrence R. Pratt, Noshir S. Pesika
Article
Chemistry, Physical
Mangesh I. Chaudhari, Lawrence R. Pratt, Susan B. Rempe
MOLECULAR SIMULATION
(2018)
Article
Chemistry, Multidisciplinary
Ajay Muralidharan, Lawrence R. Pratt, Gary G. Hoffman, Mangesh I. Chaudhari, Susan B. Rempe
Article
Chemistry, Physical
A. Muralidharan, L. R. Pratt, M. I. Chaudhari, S. B. Rempe
JOURNAL OF CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Ang Gao, Liang Tan, Mangesh I. Chaudhari, D. Asthagiri, Lawrence R. Pratt, Susan B. Rempe, John D. Weeks
JOURNAL OF PHYSICAL CHEMISTRY B
(2018)
Article
Chemistry, Physical
A. Muralidharan, L. R. Pratt, M. I. Chaudhari, S. B. Rempe
JOURNAL OF PHYSICAL CHEMISTRY A
(2018)
Article
Chemistry, Physical
Dilipkumar N. Asthagiri, Michael E. Paulaitis, Lawrence R. Pratt
Summary: The quasi-chemical theory QCT provides a practical way to calculate and conceptual framework for molecular hydration phenomena. It can be viewed from multiple perspectives, such as regularization of statistical thermodynamic problems, emphasis on solute neighborship characteristics, or inclusion of accurate electronic structure descriptions. The theory has been successfully applied to a wide range of solutes with different chemical complexities, providing guidance on necessary approximations and simplifications for calculations.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Biochemistry & Molecular Biology
Diego T. Gomez, Lawrence R. Pratt, David M. Rogers, Susan B. Rempe
Summary: This study investigates the structures and free energies of hydration clusters for aqueous halides F-, Cl-, Br-, and I- based on quasi-chemical theory. Optimized clusters exhibit surface hydration structures, but computed free energies often disagree with experimental values, particularly when dealing with larger cluster sizes. Further research is needed to address discrepancies and improve the understanding of these systems.
Article
Chemistry, Physical
L. R. Pratt, D. T. Gomez, A. Muralidharan, N. Pesika
Summary: This study explores the shapes of droplets captured between chemically distinct parallel plates to characterize the influence of second-phase bridging between biomolecular surfaces on their solution contacts. The technical complexity of non-symmetric bridges is addressed by studying waists in the bridge shape. The results show that waist possibilities depend on the physical input to these problems and permit a variety of interesting shapes.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Review
Chemistry, Multidisciplinary
Diego T. Gomez, Lawrence R. Pratt, Dilipkumar N. Asthagiri, Susan B. Rempe
Summary: This article reviews the quasi-chemical theory (QCT) used to evaluate the hydration free energies of ions, with a focus on anions such as halides. The study finds that QCT provides good agreement with experimental results and accurate numerical values for the inner-shell contribution. However, there may be issues when evaluating the outer-shell contribution for heavily hydrated, less effectively shielded ions. Sampling inner-shell structures from bulk solutions can improve the accuracy.
ACCOUNTS OF CHEMICAL RESEARCH
(2022)
Article
Chemistry, Physical
Dheeraj S. Tomar, Michael E. Paulaitis, Lawrence R. Pratt, Dilipkumar N. Asthagiri
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2020)
Proceedings Paper
Electrochemistry
Ajay Muralidharan, Mangesh Chaudhari, Susan Rempe, Lawrence R. Pratt
SELECTED PROCEEDINGS FROM THE 231ST ECS MEETING
(2017)