Bulk phase behaviour of binary hard platelet mixtures from density functional theory

We investigate isotropic-isotropic, isotropic-nematic and nematic-nematic phase coexistence in binary mixtures of circular platelets with vanishing thickness, continuous rotational degrees of freedom and radial size ratios $\lambda$ up to 5. A fundamental measure density functional theory, previously used for the one-component model, is proposed and results are compared against those from Onsager theory as a benchmark. For $\lambda \leq 1.7$ the system displays isotropic-nematic phase coexistence with a widening of the biphasic region for increasing values of $\lambda$. For size ratios $\lambda \geq 2$, we find demixing into two nematic states becomes stable and an isotropic-nematic-nematic triple point can occur. Fundamental measure theory gives a smaller isotropic-nematic biphasic region than Onsager theory and locates the transition at lower densities. Furthermore, nematic-nematic demixing occurs over a larger range of compositions at a given value of $\lambda$ than found in Onsager theory. Both theories predict the same topologies of the phase diagrams. The partial nematic order parameters vary strongly with composition and indicate that the larger particles are more strongly ordered than the smaller particles

Biological Consequences of Tightly Bent DNA: The Other Life of a Macromolecular Celebrity

The mechanical properties of DNA play a critical role in many biological functions. For example, DNA packing in viruses involves confining the viral genome in a volume (the viral capsid) with dimensions that are comparable to the DNA persistence length. Similarly, eukaryotic DNA is packed in DNA-protein complexes (nucleosomes) in which DNA is tightly bent around protein spools. DNA is also tightly bent by many proteins that regulate transcription, resulting in a variation in gene expression that is amenable to quantitative analysis. In these cases, DNA loops are formed with lengths that are comparable to or smaller than the DNA persistence length. The aim of this review is to describe the physical forces associated with tightly bent DNA in all of these settings and to explore the biological consequences of such bending, as increasingly accessible by single-molecule techniques.Comment: 24 pages, 9 figure

Terahertz optically pumped silicon lasers

Stimulated terahertz (THz) emission from silicon single crystals doped by group-V donors has been obtained by optical excitation with pulsed infrared lasers. Pumping by a conventional TEA CO2 laser results in lasing on discrete lines between 1.3 and 7 THz (see figure). Laser thresholds can be as low as 10 kW/cm2. They depend on the donors species and the laser mechanism. Intracentre population inversion is realized between particular excited states which are large-spaced due to the chemical shift of the donor binding energy. The lifetime of an electron in an excited state (up to ~70 ps) is determined by the efficiency of phonon-assisted nonradiative relaxation. Optical excitation by the emission of a frequency-tunable free electron laser results in two different types of lasing. At relatively low pump intensities (~1 kW/cm2) the intracentre mechanism of lasing is dominating. At pump intensities above ~100 kW/cm2 stimulated scattering of pump photons on transverse acoustic intervalley phonons can occur in the vicinity of an impurity atom. This results in laser emission in the frequency range from 4.6 to 5.8 THz. In this case the laser frequency can be tuned proportionally to the pump frequency

Self-organised criticality in base-pair breathing in DNA with a defect

We analyse base-pair breathing in a DNA sequence of 12 base-pairs with a defective base at its centre. We use both all-atom molecular dynamics (MD) simulations and a system of stochastic differential equations (SDE). In both cases, Fourier analysis of the trajectories reveals self-organised critical behaviour in the breathing of base-pairs. The Fourier Transforms (FT) of the interbase distances show power-law behaviour with gradients close to -1. The scale-invariant behaviour we have found provides evidence for the view that base-pair breathing corresponds to the nucleation stage of large-scale DNA opening (or 'melting') and that this process is a (second-order) phase transition. Although the random forces in our SDE system were introduced as white noise, FTs of the displacements exhibit pink noise, as do the displacements in the AMBER/MD simulations.Comment: 18 pages, 8 figure

Modeling metallic island coalescence stress via adhesive contact between surfaces

Tensile stress generation associated with island coalescence is almost universally observed in thin films that grow via the Volmer-Weber mode. The commonly accepted mechanism for the origin of this tensile stress is a process driven by the reduction in surface energy at the expense of the strain energy associated with the deformation of coalescing islands during grain boundary formation. In the present work, we have performed molecular statics calculations using an embedded atom interatomic potential to obtain a functional form of the interfacial energy vs distance between two closely spaced free surfaces. The sum of interfacial energy plus strain energy provides a measure of the total system energy as a function of island separation. Depending on the initial separation between islands, we find that in cases where coalescence is thermodynamically favored, gap closure can occur either spontaneously or be kinetically limited due to an energetic barrier. Atomistic simulations of island coalescence using conjugate gradient energy minimization calculations agree well with the predicted stress as a function of island size from our model of spontaneous coalescence. Molecular dynamics simulations of island coalescence demonstrate that only modest barriers to coalescence can be overcome at room temperature. A comparison with thermally activated coalescence results at room temperature reveals that existing coalescence models significantly overestimate the magnitude of the stress resulting from island coalescence.Comment: 20 pages, 8 figures, 2 tables, submitted to PR

An evaluation of a multi-component adult weight management on referral intervention in a community setting

BACKGROUND: National Institute for Health and Care Excellence (NICE) guidance on adult weight management recommends interventions are multi-component. We aimed to assess the implementation and health benefits of a primary care referral to an adult multi-component weight management intervention in a community setting. The intervention was offered through Primary care in National Health Service (NHS) South Gloucestershire, UK, from Oct 2008 to Nov 2010, in partnership with statutory, community and commercial providers. The scheme offered 12 weeks’ community based concurrent support of dietary (Weight Watchers, WW), physical activity (Exercise on Prescription, EOP) and behavioural change (motivational interviewing) components to obese adults. Funding was available for 600 places. RESULTS: Five hundred and fifty nine participants engaged with the intervention, mean age 48 years, 88 % female. Mean weight loss for all engagers was 3.7 kg (95 % confidence interval 3.4, 4.1). Participants completing the intervention achieved the largest weight reduction (mean loss 5.9 kg; 5.3, 6.6). Achievement of 5 % weight loss was higher in completers (58 %; 50, 65) compared to non-completers (19 %; 12, 26) and people who only participated in one commercial component of the intervention (either WW or EOP; 19 %; 13, 24). CONCLUSION: A multi-component weight management programme may be beneficial for weight loss, but a randomized controlled trial is needed to establish effectiveness and to evaluate cost