Applications of Dynamic Covalent Bonds in Chemical Reaction Networks

Nature has inspired countless researchers in their quest to understand the phenomena we observe and utilise their findings to develop new technologies. This becomes especially apparent in systems chemistry, which heavily draws inspiration from natural systems in its pursuit for the understanding and development of chemical reaction networks ...

PDB2DAT: Automating LAMMPS data file generation from PDB molecular systems using Python, Rdkit, and Pysimm

Pdb2dat, developed in Python, is an open-source, self-contained utility that facilitates the conversion of PDB files into LAMMPS data files, catering to the need of initializing atomistic simulation from initial atomic configurations. It extracts molecular details from PDB files, uses Rdkit and Xyz2mol for bonding analysis and 3D conformer...

SMI2PDB: A self-contained Python tool to generate atomistic systems of organic molecules using their SMILES notations

The advent of computational techniques, particularly atomistic simulations, has lessened the dependency on physical experiments in various scientific fields. Yet, the preparation complexity for simulations using platforms like LAMMPS and GROMACS persists. We introduce SMI2PDB, a Python tool that automates molecular systems assembly from SMILES...

Jupiter Science Enabled by ESA’s Jupiter Icy Moons Explorer

ESA’s Jupiter Icy Moons Explorer (JUICE) will provide a detailed investigation of the Jovian system in the 2030s, combining a suite of state-of-the-art instruments with an orbital tour tailored to maximise observing opportunities. We review the Jupiter science enabled by the JUICE mission, building on the legacy of discoveries from the...

Effect of Bio-oil on Rheology and Chemistry of Organosolv Lignin–Modified Bitumen

Lignin, one of the most abundant natural polymers, has been extensively studied as an additive in bituminous binders. Even though the lignin improves the overall resistance against oxidative aging of bitumen, it could lead to high thermal cracking sensitivity. In this study, a bio-oil (i.e., rapeseed oil) is implemented in lignin-modified...

Complex bituminous binders, are current test methods suitable for?

The asphalt industry is constantly working to enhance the performances of asphalt materials, introducing innovative and more sustainable solutions. In this context, the incorporation of materials, such as additives, polymers, is more and more used to improve the properties of neat bitumen. This leads to even more complex bituminous binders,...

Protocol for multimodal analysis of human kidney tissue by imaging mass spectrometry and CODEX multiplexed immunofluorescence

Here, we describe the preservation and preparation of human kidney tissue for interrogation by histopathology, imaging mass spectrometry, and multiplexed immunofluorescence. Custom image registration and integration techniques are used to create cellular and molecular atlases of this organ system. Through careful optimization, we ensure high...

Laboratory evaluation of the effects of long-term aging on high content polymer modified asphalt binder

One of the most widely used polymer-based modifiers in asphalt binders is styrene–butadiene–styrene (SBS), which results in binders of increased modulus, strength, toughness, and resistance to permanent deformation. These properties are further improved with the increase of SBS polymer content in asphalt binders, producing binders such as high...

Effects of different aging methods on chemical and rheological properties of bitumen

Bitumen undergoes ageing, which leads to changes in its chemical and rheological properties, causing it to become harder and more brittle with time. This study aims to compare the effects of different laboratory ageing methods on the chemistry and rheology of three bitumen types: a Pen 40=60, a Pen 70=100, and a polymer-modified bitumen (PmB)...

Laser-heating and radiance spectrometry for the study of nuclear materials in conditions simulating a nuclear power plant accident

Major and severe accidents have occurred three times in nuclear power plants (NPPs), at Three Mile Island (USA, 1979), Chernobyl (former USSR, 1986) and Fukushima (Japan, 2011). Research on the causes, dynamics, and consequences of these mishaps has been performed in a few laboratories worldwide in the last three decades. Common goals of such...

Light-driven enzymatic decarboxylation

Oxidoreductases belong to the most-applied industrial enzymes. Nevertheless, they need external electrons whose supply is often costly and challenging. Recycling of the electron donors NADH or NADPH requires the use of additional enzymes and sacrificial substrates. Interestingly, several oxidoreductases accept hydrogen peroxide as electron...