3,225 research outputs found
Mapping the magic numbers in binary Lennard-Jones clusters
Using a global optimization approach that directly searches for the
composition of greatest stability, we have been able to find the particularly
stable structures for binary Lennard-Jones clusters with up to 100 atoms for a
range of Lennard-Jones parameters. In particular, we have shown that just
having atoms of different size leads to a remarkable stabilization of
polytetrahedral structures, including both polyicosahedral clusters and at
larger sizes structures with disclination lines.Comment: 5 pages, 5 figure
Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression
Solution of the time-dependent Schro ̈dinger equation using a linear combination of basis functions, such as Gaussian wavepackets (GWPs), requires costly evaluation of integrals over the entire potential energy surface (PES) of the system. The standard approach, motivated by computational tractability for direct dynamics, is to approx- imate the PES with a second order Taylor expansion, for example centred at each GWP. In this Article, we propose an alternative method for approximating PES ma- trix elements based on PES interpolation using Gaussian process regression (GPR). Our GPR scheme requires only single-point evaluations of the PES at a limited num- ber of configurations in each time-step; the necessity of performing often-expensive evaluations of the Hessian matrix is completely avoided. In applications to 2-, 5- and 10-dimensional benchmark models describing a tunnelling coordinate coupled non-linearly to a set of harmonic oscillators, we find that our GPR method results in PES matrix elements for which the average error is, in the best case, two orders-of- magnitude smaller and, in the worst case, directly comparable to that determined by any other Taylor expansion method, without requiring additional PES evaluations or Hessian matrices. Given the computational simplicity of GPR, as well as the op- portunities for further refinement of the procedure highlighted herein, we argue that our GPR methodology should replace methods for evaluating PES matrix elements using Taylor expansions in quantum dynamics simulations
Influence of the U(1)_A Anomaly on the QCD Phase Transition
The SU(3)_{r} \times SU(3)_{\ell} linear sigma model is used to study the
chiral symmetry restoring phase transition of QCD at nonzero temperature. The
line of second order phase transitions separating the first order and smooth
crossover regions is located in the plane of the strange and nonstrange quark
masses. It is found that if the U(1)_{A} symmetry is explicitly broken by the
U(1)_{A} anomaly then there is a smooth crossover to the chirally symmetric
phase for physical values of the quark masses. If the U(1)_{A} anomaly is
absent, then there is a phase transition provided that the \sigma meson mass is
at least 600 MeV. In both cases, the region of first order phase transitions in
the quark mass plane is enlarged as the mass of the \sigma meson is increased.Comment: 5 pages, 3 figures, Revtex, discussion extended and references added.
To appear in PR
Synthesis and preliminary biological evaluation of radiolabeled 5-BDBD analogs as new candidate PET radioligands for P2X4 receptor
P2X4 receptor has become an interesting molecular target for treatment and PET imaging of neuroinflammation and associated brain diseases such as Alzheimer’s disease. This study reports the first design, synthesis, radiolabeling and biological evaluation of new candidate PET P2X4 receptor radioligands using 5-BDBD, a specific P2X4 receptor antagonist, as a scaffold. 5-(3-Hydroxyphenyl)-1-[11C]methyl-1,3-dihydro-2H-benzofuro[3,2-e][1,4]diazepin-2-one (N-[11C]Me-5-BDBD analog, [11C]9) and 5-(3-Bromophenyl)-1-[11C]methyl-1,3-dihydro-2H-benzofuro[3,2-e][1,4]diazepin-2-one (N-[11C]Me-5-BDBD, [11C]8c) were prepared from their corresponding desmethylated precursors with [11C]CH3OTf through N-[11C]methylation and isolated by HPLC combined with SPE in 30–50% decay corrected radiochemical yields with 370–1110 GBq/µmol specific activity at EOB. 5-(3-[18F]Fluorophenyl)-1,3-dihydro-2H-benzofuro[3,2-e][1,4]diazepin-2-one ([18F]F-5-BDBD, [18F]5a) and 5-(3-(2-[18F]fluoroethoxy)phenyl)-1,3-dihydro-2H-benzofuro[3,2-e][1,4]diazepin-2-one ([18F]FE-5-BDBD, [18F]11) were prepared from their corresponding nitro- and tosylated precursors by nucleophilic substitution with K[18F]F/Kryptofix 2.2.2 and isolated by HPLC-SPE in 5–25% decay corrected radiochemical yields with 111–740 GBq/µmol specific activity at EOB. The preliminary biological evaluation of radiolabeled 5-BDBD analogs indicated these new radioligands have similar biological activity with their parent compound 5-BDBD
Synthesis and preliminary biological evaluation of [11C]methyl (2-amino-5-(benzylthio)thiazolo[4,5-d]pyrimidin-7-yl)-d-leucinate for the fractalkine receptor (CX3CR1)
The reference standard methyl (2-amino-5-(benzylthio)thiazolo[4,5-d]pyrimidin-7-yl)-d-leucinate (5) and its precursor 2-amino-5-(benzylthio)thiazolo[4,5-d]pyrimidin-7-yl)-d-leucine (6) were synthesized from 6-amino-2-mercaptopyrimidin-4-ol and BnBr with overall chemical yield 7% in five steps and 4% in six steps, respectively. The target tracer [11C]methyl (2-amino-5-(benzylthio)thiazolo[4,5-d]pyrimidin-7-yl)-d-leucinate ([11C]5) was prepared from the acid precursor with [11C]CH3OTf through O-[11C]methylation and isolated by HPLC combined with SPE in 40–50% radiochemical yield, based on [11C]CO2 and decay corrected to end of bombardment (EOB). The radiochemical purity was >99%, and the specific activity (SA) at EOB was 370–1110 GBq/μmol with a total synthesis time of ∼40-min from EOB. The radioligand depletion experiment of [11C]5 did not display specific binding to CX3CR1, and the competitive binding assay of ligand 5 found much lower CX3CR1 binding affinity
AdS/CFT with Flavour in Electric and Magnetic Kalb-Ramond Fields
We investigate gauge/gravity duals with flavour for which pure-gauge
Kalb-Ramond B fields are turned on in the background, into which a D7 brane
probe is embedded. First we consider the case of a magnetic field in two of the
spatial boundary directions. We show that at finite temperature, i.e. in the
AdS-Schwarzschild background, the B field has a stabilizing effect on the
mesons and chiral symmetry breaking occurs for a sufficiently large value of
the B field. Then we turn to the electric case of a B field in the temporal
direction and one spatial boundary direction. In this case, there is a singular
region in which it is necessary to turn on a gauge field on the brane in order
to ensure reality of the brane action. We find that the brane embeddings are
attracted towards this region. Far away from this region, in the weak field
case at zero temperature, we investigate the meson spectrum and find a mass
shift similar to the Stark effect.Comment: 34 pages, 18 figures, v2: added references and comments on mode
decoupling, on thermodynamics and holographic renormalisation, JHEP style,
v3: Final published versio
Order and Frustration in Chiral Liquid Crystals
This paper reviews the complex ordered structures induced by chirality in
liquid crystals. In general, chirality favors a twist in the orientation of
liquid-crystal molecules. In some cases, as in the cholesteric phase, this
favored twist can be achieved without any defects. More often, the favored
twist competes with applied electric or magnetic fields or with geometric
constraints, leading to frustration. In response to this frustration, the
system develops ordered structures with periodic arrays of defects. The
simplest example of such a structure is the lattice of domains and domain walls
in a cholesteric phase under a magnetic field. More complex examples include
defect structures formed in two-dimensional films of chiral liquid crystals.
The same considerations of chirality and defects apply to three-dimensional
structures, such as the twist-grain-boundary and moire phases.Comment: 39 pages, RevTeX, 14 included eps figure
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