Two-dimensional Bloch electrons in perpendicular magnetic fields: an exact calculation of the Hofstadter butterfly spectrum

The problem of two-dimensional, independent electrons subject to a periodic potential and a uniform perpendicular magnetic field unveils surprisingly rich physics, as epitomized by the fractal energy spectrum known as Hofstadter's Butterfly. It has hitherto been addressed using various approximations rooted in either the strong potential or the strong field limiting cases. Here we report calculations of the full spectrum of the single-particle Schr\"{o}dinger equation without further approximations. Our method is exact, up to numerical precision, for any combination of potential and uniform field strength. We first study a situation that corresponds to the strong potential limit, and compare the exact results to the predictions of a Hofstadter-like model. We then go on to analyze the evolution of the fractal spectrum from a Landau-like nearly-free electron system to the Hofstadter tight-binding limit by tuning the amplitude of the modulation potential

Any order imaginary time propagation method for solving the Schrodinger equation

The eigenvalue-function pair of the 3D Schr\"odinger equation can be efficiently computed by use of high order, imaginary time propagators. Due to the diffusion character of the kinetic energy operator in imaginary time, algorithms developed so far are at most fourth-order. In this work, we show that for a grid based algorithm, imaginary time propagation of any even order can be devised on the basis of multi-product splitting. The effectiveness of these algorithms, up to the 12$^{\rm th}$ order, is demonstrated by computing all 120 eigenstates of a model C$_{60}$ molecule to very high precisions. The algorithms are particularly useful when implemented on parallel computer architectures.Comment: 8 pages, 3 figure

Single-molecule force spectroscopy quantification of adhesive forces in cucurbit[8]uril host-guest ternary complexes.

Cucurbit[8]uril (CB[8]) heteroternary complexes display certain characteristics making them well-suited for molecular level adhesives. In particular, the ability to control adhesion through careful choice of host-guest binding pairs enables specific, fully reversible adhesion. Understanding the effect of the environment on the adhesive system is also critical when developing new molecular level adhesives. Here we explore the binding forces involved in the methyl viologen · CB[8] · napthol heteroternary complex using single-molecule force spectroscopy (SMFS) under a variety of conditions. From SMFS, the interaction of a single ternary complex was found to be in the region of 140 pN. Additionally, a number of surface interactions could be readily differentiated using the SMFS technique allowing for a deeper understanding of the dynamic heteroternary CB[8] system on the single-molecule scale.This work was supported in part by the Engineering and Physical Sciences Research Council (EPSRC), the Walters-Kundert Charitable Trust and an ERC Starting Investigator grant (ASPiRe, 240629). ZWK, ERJ, YL thank the Royal Society of Chemistry for a grant allowing travel to Tsinghua University to carry out this research. YY would like to acknowledge financial support from the Young Scientists of the National Science Foundation of China (21304052). YL thanks the Chinese Overseas Scholarship Trust for financial support. JdB thanks the Marie Curie Actions program for financial support. PEW thanks the Atomic Weapons and Energy Commission and the Melville Laboratory for Polymer Synthesis for financial support

Single-molecule force spectroscopy quantification of adhesive forces in cucurbit[8]uril host-guest ternary complexes.

Cucurbit[8]uril (CB[8]) heteroternary complexes display certain characteristics making them well-suited for molecular level adhesives. In particular, the ability to control adhesion through careful choice of host-guest binding pairs enables specific, fully reversible adhesion. Understanding the effect of the environment on the adhesive system is also critical when developing new molecular level adhesives. Here we explore the binding forces involved in the methyl viologen · CB[8] · napthol heteroternary complex using single-molecule force spectroscopy (SMFS) under a variety of conditions. From SMFS, the interaction of a single ternary complex was found to be in the region of 140 pN. Additionally, a number of surface interactions could be readily differentiated using the SMFS technique allowing for a deeper understanding of the dynamic heteroternary CB[8] system on the single-molecule scale.This work was supported in part by the Engineering and Physical Sciences Research Council (EPSRC), the Walters-Kundert Charitable Trust and an ERC Starting Investigator grant (ASPiRe, 240629). ZWK, ERJ, YL thank the Royal Society of Chemistry for a grant allowing travel to Tsinghua University to carry out this research. YY would like to acknowledge financial support from the Young Scientists of the National Science Foundation of China (21304052). YL thanks the Chinese Overseas Scholarship Trust for financial support. JdB thanks the Marie Curie Actions program for financial support. PEW thanks the Atomic Weapons and Energy Commission and the Melville Laboratory for Polymer Synthesis for financial support

Astroclimatic Characterization of Vallecitos: A candidate site for the Cherenkov Telescope Array at San Pedro Martir

We conducted an 18 month long study of the weather conditions of the Vallecitos, a proposed site in Mexico to harbor the northern array of the Cherenkov Telescope Array (CTA). It is located in Sierra de San Pedro Martir (SPM) a few kilometers away from Observatorio Astron\'omico Nacional. The study is based on data collected by the ATMOSCOPE, a multi-sensor instrument measuring the weather and sky conditions, which was commissioned and built by the CTA Consortium. Additionally, we compare the weather conditions of the optical observatory at SPM to the Vallecitos regarding temperature, humidity, and wind distributions. It appears that the excellent conditions at the optical observatory benefit from the presence of microclimate established in the Vallecitos.Comment: 16 pages, 16 figures, Publication of the Astronomical Society of the Pacific, accepte

Predicting the pore-filling ratio in lumen-impregnated wood

Lumen impregnation, unlike most other wood modification methods, is typically assessed by the pore-filling ratio (PFR) (i.e. the fraction of luminal porosity filled) rather than by weight percentage gain (WPG). During lumen impregnation, the impregnants act on the voids in the wood rather than on the solid mass (e.g. cell walls), but the PFR cannot be measured as conveniently as the WPG during processing. Here, it is demonstrated how the PFR can be calculated directly from the WPG if the bulk density of the untreated wood is known. The relationship between the WPG and bulk density was examined experimentally by applying a pressured impregnation on knot-free specimens from Sitka spruce with a liquid mixture of methacrylate monomers. Based on the validated model, it was possible to further study the effect of different process-related parameters, such as hydraulic pressure, on lumen impregnation. Skeletal density is another key parameter in this model, which directly reflects the amount of inaccessible pores and closed lumens, and can be independently determined by helium pycnometry. The permeability can be qualitatively evaluated by PFR as well as skeletal density. For instance, poor permeability of knotty wood, due to the large extractives content around knots, was reflected by a lower skeletal density and inefficient lumen impregnation (low PFR). Although this model was examined on a laboratory scale, it provides guidance on the precise effect of different parameters on lumen impregnation, thereby improving the fundamental understanding of and enabling better control over the modification of wood by impregnation.We thank the Leverhulme Trust (project: ‘Natural material innovation for sustainable living’) for generous funding. We also thank Prof Paul Dupree, Dr Marta Busse-Wicher, Dr Li Yu from the University of Cambridge, Prof Mark Jones (The Mary Rose Trust), Mr Gervais Sawyer, and Mr George Fereday (London Metropolitan University) for kind discussion and suggestion. We thank Dr Ana Belenguer (University of Cambridge) for the help on metal fillers

Instantaneous Liquid Interfaces

We describe and illustrate a simple procedure for identifying a liquid interface from atomic coordinates. In particular, a coarse grained density field is constructed, and the interface is defined as a constant density surface for this coarse grained field. In applications to a molecular dynamics simulation of liquid water, it is shown that this procedure provides instructive and useful pictures of liquid-vapor interfaces and of liquid-protein interfaces.Comment: 15 pages, 4 figure

Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.

Free energy perturbation theory, in combination with enhanced sampling of protein-ligand binding modes, is evaluated in the context of fragment-based drug design, and used to design two new small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction

Design and Implementation of a Facility for Discovering New Scintillator Materials

We describe the design and operation of a high-throughput facility for synthesizing thousands of inorganic crystalline samples per year and evaluating them as potential scintillation detector materials. This facility includes a robotic dispenser, arrays of automated furnaces, a dual-beam X-ray generator for diffractometery and luminescence spectroscopy, a pulsed X-ray generator for time response measurements, computer-controlled sample changers, an optical spectrometer, and a network-accessible database management system that captures all synthesis and measurement data