Article
Chemistry, Physical
Gyoergy Hantal, Jiri Kolafa, Marcello Sega, Pal Jedlovszky
Summary: By conducting molecular dynamics simulations, we investigate the electrical and structural properties of alkali halide solutions. Our findings reveal that capillary fluctuations significantly affect the sampled quantities, highlighting the importance of removing their smearing effect to resolve the local structure of the interfacial region. Removing the smearing effect allows for a detailed examination of the dependence of permanent and induced dipoles on the distance from the interface.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Multidisciplinary
Fufang Yang, Jingang Qu, Georgios M. Kontogeorgis, Jean-Charles de Hemptinne
Summary: This article presents a reference density database of aqueous alkali halide solutions, which is evaluated using support vector regression. The database includes extensive experimental density data and has been screened and evaluated based on agreement with data from other sources.
JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA
(2022)
Article
Chemistry, Physical
Hui Peng, Xinxin Wang, Ye Tian, Tiantian Dong, Yonghao Xiao, Tao Huang, Yongchang Guo, Jianping Wang, Bingsuo Zou
Summary: In this study, (C4H9)(4)NCuCl2 single crystals with stable luminous intensity in water were reported, showcasing the characteristics of STE emission and temperature-dependent emission intensity. This provides a new idea for the design of lead-free anti-water stability metal halide materials.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Ashley K. Borkowski, Zeke A. Piskulich, Ward H. Thompson
Summary: In this study, the impact of different halide anions on the water diffusion coefficient and activation energy was investigated through molecular dynamics simulations. It was found that water diffusion accelerates down the halide group from F- to I-. The behavior of the diffusion activation energy is complex, with Na+ showing a larger effect than any of the anions, and water molecules in the ion's solvation shell exhibiting a decrease in activation energy.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Environmental Sciences
Jun Zhao, Liangsheng Zhu, Jianhua Li
Summary: A high resolution mathematical model was established to simulate the intrusion movement of saltwater in an estuary area, and its accuracy was confirmed by comparing it with a physical flume experiment. The results indicate that under the combined action of runoff and tide, the advance distance of saltwater intrusion will reach a dynamic equilibrium state.
Article
Chemistry, Physical
Olivera Drecun, Alberto Striolo, Cecilia Bernardini
Summary: Aqueous salt solutions are studied to understand their impact on system dynamics, with a focus on molecular interfacial area and the strength of interaction with hydration-shell water molecules. Simulation predictions are consistent with experimental observations, suggesting potential applications in formulating aqueous systems for advanced catalyst manufacturing.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Multidisciplinary Sciences
Wenhui Zhao, Yunxiang Sun, Weiduo Zhu, Jian Jiang, Xiaorong Zhao, Dongdong Lin, Wenwu Xu, Xiangmei Duan, Joseph S. Francisco, Xiao Cheng Zeng
Summary: This study reports the computational evidence of the spontaneous formation of two-dimensional alkali chloride crystalline/non-crystalline nanostructures in dilute aqueous solution under nanoscale confinement. The unique salt nucleation behavior is attributed to the nanoscale confinement and strongly compressed hydration shells of ions, leading to interesting physicochemical properties of aqueous solutions under nanoscale confinement.
NATURE COMMUNICATIONS
(2021)
Article
Multidisciplinary Sciences
Liwen Jiang, Ke Zhang, Yixin Yao, Shuai Li, Jiao Li, Zhen Tian, Weili Zhang
Summary: This article introduces a new method for analyzing aqueous salt solutions using terahertz optoacoustics. The method manipulates terahertz optoacoustic signals through temperature control to reduce water background and provide more solute information. The results demonstrate the significant potential of this method for distinguishing different salt solutions and quantitatively analyzing salt concentrations.
Article
Chemistry, Physical
L. G. Sevastyanova, S. N. Klyamkin, V. A. Stupnikov, B. M. Bulychev
Summary: The impact of mechanochemical activation and different salts (NaCl, NH4Cl, NH4Br 14 MgCl2) on the oxidation of magnesium hydride by water for hydrogen production was investigated. It was found that addition of halide salts can significantly increase hydrogen yield, with dry salts performing better than salt solutions. Activation by NH4Cl and MgCl2 resulted in a bell-shaped change in hydrogen release rate.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Materials Science, Multidisciplinary
Irina Kozerozhets, Evgenii Semenov, Lyubov Kozlova, Yulia Ioni, Varvara Avdeeva, Yurii Ivakin
Summary: This paper presents a new method for synthesizing nanosized oxide powders with controlled properties. The study pays attention to the optimal synthesis parameters and the phase transformations during the formation of nanosized powders. The synthesized nanoparticles exhibit high reactivity due to their disordered defect structure.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Physical
Dominik Schaefer, Maximilian Kohns, Hans Hasse
Summary: A set of molecular models for alkali nitrates in aqueous solutions was developed and used to predict their thermophysical properties through molecular dynamics simulations. The models combined a nitrate anion model from literature with alkali cation models previously developed by the researchers. The SPC/E water model and Lorentz-Berthelot combining rules were applied to describe the interactions. The results showed that the models accurately predicted properties such as density, water activity, mean ionic activity coefficient, self-diffusion coefficients, and radial distribution functions of the studied solutions.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Tatiana V. Bogdan, Natalia A. Bobrova, Aleksey E. Koklin, Igor I. Mishanin, Ekaterina G. Odintsova, Marina L. Antipova, Valentina E. Petrenko, Viktor I. Bogdan
Summary: Hydrolysis lignin can be depolymerized into mono-and oligolignols by treating with sub-and supercritical water. The size and concentration of water-soluble particles in the lignin decrease after supercritical water treatment.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Alice J. Hutchinson, Juan F. Torres, Ben Corry
Summary: This study aims to improve the accuracy of MD thermodiffusion models by assessing different water models in recreating thermodiffusion in aqueous NaCl solutions. By comparing the modeled parameters to experimental values, TIP3P-FB is determined to be the best water model.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Shiyue Wu, Xiaoqing Yang, Heng Jing, Yue Chu, Zhanxia Zhu, Jianping Yuan
Summary: This research reveals that microwave radiation can affect the density of methylglyoxal aqueous solution, potentially impacting the atmospheric environment and organisms.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Pavlina Matysova, Martin Lisal, Filip Moucka
Summary: It has been found that traditional molecular simulations of concentrated aqueous electrolyte solutions face limitations in accurately predicting salt solubility and faithfully modeling crystalline salts. This study aims to fill the gap in hydrate simulation studies by investigating the ability of selected force fields to model different alkali-halide hydrates. The results show that polarizable force fields are more effective in modeling hydrates compared to nonpolarizable force fields.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Martin P. Lautenschlaeger, Hans Hasse
Article
Engineering, Chemical
Fabian Jirasek, Jakob Burger, Hans Hasse
Article
Engineering, Chemical
Dan Vasiliu, Elmar Kessler, Erik von Harbou, Hans Hasse
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2020)
Article
Thermodynamics
Martin Thomas Horsch, Christoph Niethammer, Gianluca Boccardo, Paola Carbone, Silvia Chiacchiera, Mara Chiricotto, Joshua D. Elliott, Vladimir Lobaskin, Philipp Neumann, Peter Schiffels, Michael A. Seaton, Ilian T. Todorov, Jadran Vrabec, Welchy Leite Cavalcanti
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2020)
Article
Thermodynamics
Daniel Bellaire, Hendrik Kiepfer, Kerstin Muennemann, Hans Hasse
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2020)
Article
Thermodynamics
Alexander Keller, Irenaus Wlokas, Maximilian Kohns, Hans Hasse
JOURNAL OF CHEMICAL AND ENGINEERING DATA
(2020)
Article
Biochemical Research Methods
Anne Friebel, Thomas Specht, Erik von Harbou, Kerstin Muennemann, Hans Hasse
JOURNAL OF MAGNETIC RESONANCE
(2020)
Article
Chemistry, Physical
Fabian Jirasek, Rodrigo A. S. Alves, Julie Damay, Robert A. Vandermeulen, Robert Bamler, Michael Bortz, Stephan Mandt, Marius Kloft, Hans Hasse
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2020)
Article
Chemistry, Physical
Simon Stephan, Hans Hasse
Article
Engineering, Chemical
Nadia Galeotti, Eva Hackemann, Fabian Jirasek, Hans Hasse
SEPARATION AND PURIFICATION TECHNOLOGY
(2020)
Article
Engineering, Multidisciplinary
Felix Diewald, Martin P. Lautenschlaeger, Simon Stephan, Kai Langenbach, Charlotte Kuhn, Steffen Seckler, Hans-Joachim Bungartz, Hans Hasse, Ralf Mueller
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2020)
Article
Chemistry, Physical
Dominik Schaefer, Simon Stephan, Kai Langenbach, Martin T. Horsch, Hans Hasse
Summary: A non-stationary molecular dynamics (MD) simulation method was introduced to study the influence of interfacial effects on mass transfer. The method was tested using a rectangular simulation box containing a mixture of two components, with a vapor phase in the middle and liquid phases on both sides. The results showed that interfacial enrichment affected mass transfer.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Proceedings Paper
Computer Science, Artificial Intelligence
Martin Thomas Horsch, Bjoern Schembera, Heinz A. Preisig
Summary: Security critical AI applications require standardized and interoperable data and metadata documentation for explainable AI readiness. European initiatives in materials modelling and characterization have proposed metadata standards and procedural recommendations that have been accepted as CEN workshop agreements. The article discusses the ontologization of these standards and identifies gaps in the epistemic grounding metadata, which verifies the knowledge and reliability of data and claims.
2023 3RD INTERNATIONAL CONFERENCE ON APPLIED ARTIFICIAL INTELLIGENCE, ICAPAI
(2023)
Article
Computer Science, Artificial Intelligence
Martin Thomas Horsch, Silvia Chiacchiera, Michael A. Seaton, Ilian T. Todorov, Karel Sindelka, Martin Lisal, Barbara Andreon, Esteban Bayro Kaiser, Gabriele Mogni, Gerhard Goldbeck, Ralf Kunze, Georg Summer, Andreas Fiseni, Hauke Bruening, Peter Schiffels, Welchy Leite Cavalcanti
KUNSTLICHE INTELLIGENZ
(2020)
Article
Physics, Fluids & Plasmas
Simon Stephan, Hans Hasse