263 research outputs found
An analysis of the field theoretic approach to the quasi-continuum method
Using the orbital-free density functional theory as a model theory, we
present an analysis of the field theoretic approach to quasi-continuum method.
In particular, by perturbation method and multiple scale analysis, we provide a
formal justification for the validity of the coarse-graining of various fields,
which is central to the quasi-continuum reduction of field theories. Further,
we derive the homogenized equations that govern the behavior of electronic
fields in regions of smooth deformations. Using Fourier analysis, we determine
the far-field solutions for these fields in the presence of local defects, and
subsequently estimate cell-size effects in computed defect energies.Comment: 26 pages, 1 figur
Elastic effects on relaxation volume tensor calculations
Relaxation volume tensors quantify the effect of stress on diffusion of
crystal defects. Continuum linear elasticity predicts that calculations of
these parameters using periodic boundary conditions do not suffer from
systematic deviations due to elastic image effects and should be independent of
supercell size or symmetry. In practice, however, calculations of formation
volume tensors of the interstitial in Stillinger-Weber silicon
demonstrate that changes in bonding at the defect affect the elastic moduli and
result in system-size dependent relaxation volumes. These vary with the inverse
of the system size. Knowing the rate of convergence permits accurate estimates
of these quantities from modestly sized calculations. Furthermore, within the
continuum linear elasticity assumptions the average stress can be used to
estimate the relaxation volume tensor from constant volume calculations.Comment: 31 pages, 6 figures, submitted to Phys. Rev.
Normalization procedure for relaxation studies in NMR quantum information processing
NMR quantum information processing studies rely on the reconstruction of the
density matrix representing the so-called pseudo-pure states (PPS). An
initially pure part of a PPS state undergoes unitary and non-unitary
(relaxation) transformations during a computation process, causing a "loss of
purity" until the equilibrium is reached. Besides, upon relaxation, the nuclear
polarization varies in time, a fact which must be taken into account when
comparing density matrices at different instants. Attempting to use time-fixed
normalization procedures when relaxation is present, leads to various anomalies
on matrices populations. On this paper we propose a method which takes into
account the time-dependence of the normalization factor. From a generic form
for the deviation density matrix an expression for the relaxing initial pure
state is deduced. The method is exemplified with an experiment of relaxation of
the concurrence of a pseudo-entangled state, which exhibits the phenomenon of
sudden death, and the relaxation of the Wigner function of a pseudo-cat state.Comment: 9 pages, 5 figures, to appear in QI
Improving Dermal Delivery of Rose Bengal by Deformable Lipid Nanovesicles for Topical Treatment of Melanoma
Cutaneous melanoma is one of the most aggressive and metastatic forms of skin cancer. However, current therapeutic options present several limitations, and the annual death rate due to melanoma increases every year. Dermal delivery of nanomedicines can effectively eradicate primary melanoma lesions, avoid the metastatic process, and improve survival. Rose Bengal (RB) is a sono-photosensitizer drug with intrinsic cytotoxicity toward melanoma without external stimuli but the biopharmaceutical profile limits its clinical use. Here, we propose deformable lipid nanovesicles, also known as transfersomes (TF), for the targeted dermal delivery of RB to melanoma lesions to eradicate them in the absence of external stimuli. Considering RB's poor ability to cross the stratum corneum and its photosensitizer nature, transfersomal carriers were selected simultaneously to enhance RB penetration to the deepest skin layers and protect RB from undesired photodegradation. RB-loaded TF dispersion (RB-TF), prepared by a modified reverse-phase evaporation method, were nanosized with a ζ-potential value below -30 mV. The spectrophotometric and fluorimetric analysis revealed that RB efficiently interacted with the lipid phase. The morphological investigations (transmission electron microscopy and small-angle X-ray scattering) proved that RB intercalated within the phospholipid bilayer of TF originating unilamellar and deformable vesicles, in contrast to the rigid multilamellar unloaded ones. Such outcomes agree with the results of the in vitro permeation study, where the lack of a burst RB permeation peak for RB-TF, observed instead for the free drug, suggests that a significant amount of RB interacted with lipid nanovesicles. Also, RB-TF proved to protect RB from undesired photodegradation over 24 h of direct light exposure. The ex vivo epidermis permeation study proved that RB-TF significantly increased RB's amount permeating the epidermis compared to the free drug (78.31 vs 38.31%). Finally, the antiproliferative assays on melanoma cells suggested that RB-TF effectively reduced cell growth compared to free RB at the concentrations tested (25 and 50 μM). RB-TF could potentially increase selectivity toward cancer cells. Considering the outcomes of the characterization and cytotoxicity studies performed on RB-TF, we conclude that RB-TF represents a valid potential alternative tool to fight against primary melanoma lesions via dermal delivery in the absence of light
Quantum state tomography and quantum logical operations in a three qubits NMR quadrupolar system
In this work, we present an implementation of quantum logic gates and
algorithms in a three effective qubits system, represented by a (I = 7/2) NMR
quadrupolar nuclei. To implement these protocols we have used the strong
modulating pulses (SMP). The various stages of each implementation were
verified by quantum state tomography (QST). It is presented here the results
for the computational base states, Toffolli logic gates, and Deutsch-Jozsa and
Grover algorithms. Also, we discuss the difficulties and advantages of
implementing such protocols using the SMP technique in quadrupolar systems.Comment: 24 pages, 8 figure
Poly (ethyl 2-cyanoacrylate) nanoparticles (PECA-NPs) as possible agents in tumor treatment
Tumor eradication has many challenges due to the difficulty of selectively delivering anticancer drugs to malignant cells avoiding contact with healthy tissues/organs. The improvement of antitumor efficacy and the reduction of systemic side effects can be achieved using drug loaded nanoparticles. In this study, poly (ethyl 2-cyanoacrylate) nanoparticles (PECA-NPs) were prepared using an emulsion polymerization method and their potential for cancer treatment was investigated. The size, polydispersity index and zeta potential of prepared nanoparticles are about 80 nm, 0.08 and −39.7 mV, respectively. The stability test shows that the formulation is stable for 15 days, while an increase in particle size occurs after 30 days. TEM reveals the spherical morphology of nanoparticles; furthermore, FTIR and 1 H NMR analyses confirm the structure of PECA-NPs and the complete polymerization. The nanoparticles demonstrate an in vitro concentration-dependent cytotoxicity against human epithelial colorectal adenocarcinoma cell lines (Caco-2), as assessed by MTT assay. The anticancer activity of PECA-NPs was studied on 3D tumor spheroids models of hepatocellular carcinoma (HepG2) and kidney adenocarcinoma cells (A498) to better understand how the nanoparticles could interact with a complex structure such as a tumor. The results confirm the antitumor activity of PECA-NPs. Therefore, these systems can be considered good candidates in tumor treatment
Roadmap on Electronic Structure Codes in the Exascale Era
Electronic structure calculations have been instrumental in providing many
important insights into a range of physical and chemical properties of various
molecular and solid-state systems. Their importance to various fields,
including materials science, chemical sciences, computational chemistry and
device physics, is underscored by the large fraction of available public
supercomputing resources devoted to these calculations. As we enter the
exascale era, exciting new opportunities to increase simulation numbers, sizes,
and accuracies present themselves. In order to realize these promises, the
community of electronic structure software developers will however first have
to tackle a number of challenges pertaining to the efficient use of new
architectures that will rely heavily on massive parallelism and hardware
accelerators. This roadmap provides a broad overview of the state-of-the-art in
electronic structure calculations and of the various new directions being
pursued by the community. It covers 14 electronic structure codes, presenting
their current status, their development priorities over the next five years,
and their plans towards tackling the challenges and leveraging the
opportunities presented by the advent of exascale computing.Comment: Submitted as a roadmap article to Modelling and Simulation in
Materials Science and Engineering; Address any correspondence to Vikram
Gavini ([email protected]) and Danny Perez ([email protected]
Recommended from our members
An in vitro approach to study effects of prebiotics and probiotics on the faecal microbiota and selected immune parameters relevant to the elderly
The aging process leads to alterations of gut microbiota and modifications to the immune response, such changes may be associated with increased disease risk. Prebiotics and probiotics can modulate microbiome changes induced by aging; however, their effects have not been directly compared. The aim of this study was to use anaerobic batch culture fermenters to assess the impact of various fermentable carbohydrates and microorganisms on the gut microbiota and selected immune markers. Elderly volunteers were used as donors for these experiments to enable relevance to an aging population. The impact of fermentation supernatants on immune markers relevant to the elderly were assessed in vitro. Levels of IL-1β, IL-6, IL-8, IL-10 and TNF-α in peripheral blood mononuclear cell culture supernatants were measured using flow cytometry. Trans-galactooligosaccharides (B-GOS) and inulin both stimulated bifidobacteria compared to other treatments (p<0.05). Fermentation supernatants taken from faecal batch cultures supplemented with B-GOS, inulin, B. bifidum, L. acidophilus and Ba. coagulans inhibited LPS induced TNF-α (p<0.05). IL-10 production, induced by LPS, was enhanced by fermentation supernatants from faecal batch cultures supplemented with B-GOS, inulin, B. bifidum, L. acidophilus, Ba. coagulans and Bac. thetaiotaomicron (p<0.05). To conclude, prebiotics and probiotics could lead to potentially beneficial effects to host health by targeting specific bacterial groups, increasing saccharolytic fermentation and decreasing inflammation associated with aging. Compared to probiotics, prebiotics led to greater microbiota modulation at the genus level within the fermenters
- …