Article
Chemistry, Multidisciplinary
Valentin Radtke, Niklas Gebel, Denis Priester, Andreas Ermantraut, Monika Baeuerle, Daniel Himmel, Regina Stroh, Thorsten Koslowski, Ivo Leito, Ingo Krossing
Summary: The study successfully measured the Gibbs energy of transfer of silver ions in different solvents using an ideal ionic liquid salt bridge, establishing a consistent data set and laying the foundation for the experimental thermodynamic framework of ion solvation chemistry. By defining solvent-independent indicators, comparison of electronating potential of redox systems was achieved, unifying the redox potential scales of all conventional solvents.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Biochemical Research Methods
Lin Wang, Vikas Upadhyay, Costas D. Maranas
Summary: dGPredictor is an automated molecular fingerprint-based thermodynamic analysis tool that considers stereochemistry within metabolite structures, increasing reaction coverage with accuracy comparable to existing GC methods. It captures Gibbs energy changes for a wide range of reactions and can predict the energy change for novel reactions, seamlessly integrating within metabolic pathway design tools. A graphical user interface allows easy access for predicting standard Gibbs energy changes under various conditions.
PLOS COMPUTATIONAL BIOLOGY
(2021)
Review
Energy & Fuels
Srikanth Ponnada, Maryam Sadat Kiai, R. Krishnapriya, Rahul Singhal, Rakesh K. Sharma
Summary: This paper investigates lithium-free metal batteries and aims to bridge the gap between academia and industry by advocating best practices and recommendations for measuring performance and key parameters, in order to promote the commercial application of these batteries for large-scale energy storage.
Article
Chemistry, Medicinal
Zhifeng Jing, Chengwen Liu, Pengyu Ren
Summary: The AMOEBA+ water model has been extended to include alkali metal and halogen ions, improving the classical force field for molecular interactions. By using various quantum chemical data and experimental ion interactions, the model demonstrates enhanced accuracy in capturing ion properties. The energy components provided by AMOEBA+ are consistent with ab initio energy decomposition, making it a valuable tool for interpreting intermolecular forces in classical simulations.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Article
Engineering, Chemical
Demetrios Chaconas, Patricia Pichardo, Ioannis Manousiouthakis, Vasilios Manousiouthakis
Summary: The Gibbs free energy minimization approach provides a general framework for thermodynamic equilibrium analysis of gas mixtures, allowing for simultaneous reaction and phase equilibrium studies. Two theorems ensure globally optimal equilibrium results, quantifying the equilibrium behavior under different temperature and pressure conditions.
Article
Chemistry, Multidisciplinary
Valentin Radtke, Denis Priester, Agnes Heering, Carina Mueller, Thorsten Koslowski, Ivo Leito, Ingo Krossing
Summary: We propose a unified redox potential scale E-abs(H2O) that is valid for all solvents. Using potentiometric measurements on silver and chloride ions, we demonstrate that a salt bridge filled with the ionic liquid [N-2225][NTf2] satisfies the necessary conditions for determining single ion Gibbs transfer energy between different solvents. Based on these measurements, we develop a consistent unified redox potential scale E-abs(H2O) that allows for the assessment and comparison of redox potentials in six different solvents.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Jack W. Jordan, Beth Mortiboy, Andrei N. Khlobystov, Lee R. Johnson, Graham N. Newton, Darren A. Walsh
Summary: Understanding ion transport in solid materials is crucial for the design of electrochemical devices. This study focuses on investigating ion transport across atomically thin structures using a host-guest hybrid redox material based on polyoxometalates (POMs) encapsulated within single-walled carbon nanotubes (SWNTs). The nanotube sidewall acts as a barrier between the redox-active molecules and bulk electrolytes, allowing for the characterization of ion transport through electrochemical methods. The findings highlight the importance of the nature of the cation in the supporting electrolyte and the role of proton transport in the redox chemistry of nanoconfined redox materials.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Analytical
Heidi Isabel Villafan-Vidales, Gartzen Lopez, Laura Santamaria, Maite Artetxe, Martin Olazar
Summary: This study investigated the thermodynamics of oxidative steam-reforming of pyrolysis volatile streams and evaluated the combined effects of temperature, steam to feedstock ratio, and oxygen content on the reaction. The steam partial pressure was found to be the most influential parameter, impacting hydrogen production and energy requirements significantly.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2022)
Article
Chemistry, Multidisciplinary
Salome Forel, Han Li, Stein van Bezouw, Jochen Campo, Laura Wieland, Wim Wenseleers, Benjamin S. Flavel, Sofie Cambre
Summary: The research reveals that the stacking of dye molecules inside semiconducting chirality-sorted SWCNTs with diameters ranging from 1.15 to 1.5 nm affects their optical properties, and different SWCNT diameters and chiralities also result in changes in the absorption wavelength of the dye molecules.
Article
Chemistry, Multidisciplinary
Xin Yang, Yu-Hua Huang, Xu-Dong Wang, Wen-Guang Li, Dai-Bin Kuang
Summary: In this study, A-site cation engineering was used to regulate the ionic migration and carrier transport capacity of low-dimensional bismuth-based hybrid perovskites. The use of BZA and 3-AMP improved the charge transport performance by reducing the distance between adjacent Bi-I octahedrons.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Physics, Multidisciplinary
Rebecca Boll, Julia M. Schaefer, Benoit Richard, Kilian Fehre, Gregor Kastirke, Zoltan Jurek, Markus S. Schoeffler, Malik M. Abdullah, Nils Anders, Thomas M. Baumann, Sebastian Eckart, Benjamin Erk, Alberto De Fanis, Reinhard Doerner, Sven Grundmann, Patrik Grychtol, Alexander Hartung, Max Hofmann, Markus Ilchen, Ludger Inhester, Christian Janke, Rui Jin, Max Kircher, Katharina Kubicek, Maksim Kunitski, Xiang Li, Tommaso Mazza, Severin Meister, Niklas Melzer, Jacobo Montano, Valerija Music, Giammarco Nalin, Yevheniy Ovcharenko, Christopher Passow, Andreas Pier, Nils Rennhack, Jonas Rist, Daniel E. Rivas, Daniel Rolles, Ilme Schlichting, Lothar Ph H. Schmidt, Philipp Schmidt, Juliane Siebert, Nico Strenger, Daniel Trabert, Florian Trinter, Isabel Vela-Perez, Rene Wagner, Peter Walter, Miriam Weller, Pawel Ziolkowski, Sang-Kil Son, Artem Rudenko, Michael Meyer, Robin Santra, Till Jahnke
Summary: Intense femtosecond X-ray pulses can visualize the structural dynamics of exploding photoionized molecules, providing important insights into chemical reactions.
Article
Chemistry, Physical
Paul Lapham, Laia Vila-Nadal, Leroy Cronin, Vihar P. Georgiev
Summary: Polyoxometalates (POMs) show promise for molecular electronic applications due to their inorganic nature, ease of synthesis, and redox activity. Transport properties in POM junctions are not only influenced by the contact geometry and electronic structure of the molecule, but also by the presence of ions, which significantly impact the performance of nanoscale molecular electronic devices.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Geosciences, Multidisciplinary
C. S. Chang
Summary: This study explores the jamming density of soil with strong dispersity by introducing excess volume-potentials and a mathematical model based on the second law of equilibrium in thermodynamics. The approach is validated using experimental results and aims to provide a deeper understanding of the link between jamming density, packing dispersity, and the second law of thermodynamics.
GEOPHYSICAL RESEARCH LETTERS
(2022)
Article
Nanoscience & Nanotechnology
Eric Chih-Kuan Wu, Charlene Z. Salamat, Sarah H. Tolbert, Benjamin J. Schwartz
Summary: Through molecular dynamics simulations, we found that the ICT and CTC polymorphs in F(4)TCNQ-doped P3HT have similar thermodynamic stabilities, but the barrier to create the ICT polymorph is lower. The simulations also show that the activation barrier for converting the CTC polymorph to the ICT polymorph is relatively low.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
Payam Veisi, Mir Saeed Seyed Dorraji, Mohammad Hossein Rasoulifard
Summary: The dimensional effect of semiconductor nanostructures on heterostructures was investigated, specifically focusing on the contact interface type and the number of electron transfer channels. Heterostructures were designed by combining a component with fixed dimension (2D g- C3N4) and a component with variable dimension (0D ZnO, 1D ZnO, 2D ZnO, and 3D ZnO). The accuracy of the structure was confirmed through various analyzes, and the charge transfer efficiency and photocatalytic properties were explored. The results showed that heterostructures with larger interface area created more electron transfer channels and exhibited higher charge transfer efficiency.
MATERIALS RESEARCH BULLETIN
(2023)
