Atomistic modelling and structural characterisation of coated gold nanoparticles for biomedical applications

This study presents the results of atomistic structural characterisation of 3.7-nm-diameter gold nanoparticles (NP) coated with polymer polyethylene glycol-based ligands of different lengths (containing 2–14 monomers) and solvated in water. The system size and composition are selected in connection to several experimental studies of radiosensitisation mechanisms of gold NPs. The coating structure and water distribution near the NP surface are characterised on the atomistic level by means of molecular dynamics simulations. The results of simulations carried out in this study, combined with the results of our recent study (Verkhovtsev et al. in J Phys Chem A 126:2170–2184, 2022) and those from the field of polymer physics, are used to calculate key structural parameters of the coatings of radiosensitising gold NPs. On this basis, connections between the coating structure and distribution of water are established for different NP sizes as well as lengths and surface densities of coating molecules. The quantitative analysis of water distribution in the vicinity of coated metal NPs can be used to evaluate the radiosensitising effectiveness of a particular NP system based on the proximity of water to the NP metal core, which should impact the production of hydroxyl radicals and reactive oxygen species in the vicinity of metal NPs exposed to ionising radiation. Graphical abstract

Dopant concentration effects on Si 1 - x Ge x crystals for emerging light-source technologies: a molecular dynamics study

In this study, we conduct atomistic-level molecular dynamics simulations on fixed-sized silicon-germanium (Si1-xGex) crystals to elucidate the effects of dopant concentration on the crystalline inter-planar distances. Our calculations consider a range of Ge dopant concentrations between pure Si (0%) and 15%, and for both the optimised system state and a temperature of 300K. We observe a linear relationship between Ge concentration and inter-planar distance and lattice constant, in line with the approximation of Vegard’s Law, and other experimental and computational results. These findings will be employed in conjunction with future studies to establish precise tolerances for use in crystal growth, crucial for the manufacture of crystals intended for emerging gamma-ray crystal-based light source technologies

A survey for variable young stars with small telescopes: IX - Evolution of spot properties on YSOs in IC 5070

We present spot properties on 32 periodic young stellar objects in IC 5070. Long term, ∼5 yr, light curves in the V, R, and I-bands are obtained through the HOYS (Hunting Outbursting Young Stars) citizen science project. These are dissected into six months long slices, with 3 months oversampling, to measure 234 sets of amplitudes in all filters. We fit 180 of these with reliable spot solutions. Two thirds of spot solutions are cold spots, the lowest is 2150 K below the stellar temperature. One third are warm spots that are above the stellar temperature by less than ∼2000 K. Cold and warm spots have maximum surface coverage values of 40 per cent, although only 16 per cent of warm spots are above 20 per cent surface coverage as opposed to 60 per cent of the cold spots. Warm spots are most likely caused by a combination of plages and low density accretion columns, most common on objects without inner disc excess emission in K − W2. Five small hot spot solutions have <3 percent coverage and are 3000 – 5000 K above the stellar temperature. These are attributed to accretion, and four of them occur on the same object. The majority of our objects are likely to be accreting. However, we observe very few accretion hot spots as either the accretion is not stable on our timescale or the photometry is dominated by other features. We do not identify cyclical spot behaviour on the targets. We additionally identify and discuss a number of objects that have interesting amplitudes, phase changes, or spot properties

A survey for variable young stars with small telescopes: VIII — Properties of 1687 Gaia selected members in 21 nearby clusters

The Hunting Outbursting Young Stars (HOYS) project performs long-term, optical, multi- filter, high cadence monitoring of 25 nearby young clusters and star forming regions. Utilising Gaia DR3 data we have identified about 17000 potential young stellar members in 45 coherent astrometric groups in these fields. Twenty one of them are clear young groups or clusters of stars within one kiloparsec and they contain 9143 Gaia selected potential members. The cluster distances, proper motions and membership numbers are determined. We analyse long term ( 7 yr) V, R, and I-band light curves from HOYS for 1687 of the potential cluster members. One quarter of the stars are variable in all three optical filters, and two thirds of these have light curves that are symmetric around the mean. Light curves affected by obscuration from circumstellar materials are more common than those affected by accretion bursts, by a factor of 2 – 4. The variability fraction in the clusters ranges from 10 to almost 100 percent, and correlates positively with the fraction of stars with detectable inner disks, indicating that a lot of variability is driven by the disk. About one in six variables shows detectable periodicity, mostly caused by magnetic spots. Two thirds of the periodic variables with disk excess emission are slow rotators, and amongst the stars without disk excess two thirds are fast rotators – in agreement with rotation being slowed down by the presence of a disk

A survey for variable young stars with small telescopes – VIII. Properties of 1687 Gaia selected members in 21 nearby clusters

The Hunting Outbursting Young Stars (HOYS) project performs long-term, optical, multi-filter, high cadence monitoring of 25 nearby young clusters and star forming regions. Utilising Gaia DR3 data we have identified about 17000 potential young stellar members in 45 coherent astrometric groups in these fields. Twenty one of them are clear young groups or clusters of stars within one kiloparsec and they contain 9143 Gaia selected potential members. The cluster distances, proper motions and membership numbers are determined. We analyse long term (≈ 7 yr) V, R, and I-band light curves from HOYS for 1687 of the potential cluster members. One quarter of the stars are variable in all three optical filters, and two thirds of these have light curves that are symmetric around the mean. Light curves affected by obscuration from circumstellar materials are more common than those affected by accretion bursts, by a factor of 2 – 4. The variability fraction in the clusters ranges from 10 to almost 100 percent, and correlates positively with the fraction of stars with detectable inner disks, indicating that a lot of variability is driven by the disk. About one in six variables shows detectable periodicity, mostly caused by magnetic spots. Two thirds of the periodic variables with disk excess emission are slow rotators, and amongst the stars without disk excess two thirds are fast rotators – in agreement with rotation being slowed down by the presence of a disk

A survey for variable young stars with small telescopes:IX - evolution of spot properties on YSOs in IC 5070

We present spot properties on 32 periodic young stellar objects in IC 5070. Long term, ∼5 yr, light curves in the V, R, and I-bands are obtained through the HOYS (Hunting Outbursting Young Stars) citizen science project. These are dissected into six months long slices, with 3 months oversampling, to measure 234 sets of amplitudes in all filters. We fit 180 of these with reliable spot solutions. Two thirds of spot solutions are cold spots, the lowest is 2150 K below the stellar temperature. One third are warm spots that are above the stellar temperature by less than ∼2000 K. Cold and warm spots have maximum surface coverage values of 40 per cent, although only 16 per cent of warm spots are above 20 per cent surface coverage as opposed to 60 per cent of the cold spots. Warm spots are most likely caused by a combination of plages and low density accretion columns, most common on objects without inner disc excess emission in K − W2. Five small hot spot solutions have <3 percent coverage and are 3000 – 5000 K above the stellar temperature. These are attributed to accretion, and four of them occur on the same object. The majority of our objects are likely to be accreting. However, we observe very few accretion hot spots as either the accretion is not stable on our timescale or the photometry is dominated by other features. We do not identify cyclical spot behaviour on the targets. We additionally identify and discuss a number of objects that have interesting amplitudes, phase changes, or spot properties