Search results for "Materials Science | Hot Paper"
showing 10 items of 1457 documents
Lower Bounds on the Exchange-Correlation Energy in Reduced Dimensions
2009
Bounds on the exchange-correlation energy of many-electron systems are derived and tested. By using universal scaling properties of the electron-electron interaction, we obtain the exponent of the bounds in three, two, one, and quasi-one dimensions. From the properties of the electron gas in the dilute regime, the tightest estimate to date is given for the numerical prefactor of the bound, which is crucial in practical applications. Numerical tests on various low-dimensional systems are in line with the bounds obtained, and give evidence of an interesting dimensional crossover between two and one dimensions.
Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters
2020
| openaire: EC/H2020/838996/EU//RealNanoPlasmon Electronic circular dichroism (ECD) is a powerful spectroscopy method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional theory (LR-TDDFT) framework can be prohibitively costly for large systems. To alleviate this problem, we present here an ECD implementation within the projector augmented-wave method in a real-time-propagation TDDFT framework in the open-source GPAW code. Our implementation supports both local atomic basis sets and real-space finite-difference representations of wave functions. We benchmark our implementation against an existin…
Nanoscale ear drum: graphene based nanoscale sensors.
2012
The difficulty in determining the mass of a sample increases as its size diminishes. At the nanoscale, there are no direct methods for resolving the mass of single molecules or nanoparticles and so more sophisticated approaches based on electromechanical phenomena are required. More importantly, one demands that such nanoelectromechanical techniques could provide not only information about the mass of the target molecules but also about their geometrical properties. In this sense, we report a theoretical study that illustrates in detail how graphene membranes can operate as nanoelectromechanical mass-sensor devices. Wide graphene sheets were exposed to different types and amounts of molecul…
Ba$^{2+}$ ion trapping by organic submonolayer: towards an ultra-low background neutrinoless double beta decay detector
2022
If neutrinos are their own antiparticles, the otherwise-forbidden nuclear reaction known as neutrinoless double beta decay ($\beta\beta 0\nu$) can occur, with a characteristic lifetime which is expected to be very long, making the suppression of backgrounds a daunting task. It has been shown that detecting (``tagging'') the Ba$^{+2}$ dication produced in the double beta decay ${}^{136}\mathrm{Xe} \rightarrow {}^{136}$Ba$^{+2}+ 2 e + (2 \nu)$ in a high pressure gas experiment, could lead to a virtually background free experiment. To identify these \Bapp, chemical sensors are being explored as a key tool by the NEXT collaboration . Although used in many fields, the application of such chemose…
New Pressure-Induced Polymorphic Transitions of Anhydrous Magnesium Sulfate
2017
The effects of pressure on the crystal structure of the three known polymorphs of magnesium sulfate have been theoretically study by means of DFT calculations up to 45 GPa. We determined that at ambient conditions gamma MgSO4 is an unstable polymorph, which decompose into MgO and SO3, and that the response of the other two polymorphs to hydrostatic pressure is non isotropic. Additionally we found that at all pressures beta MgSO4 has a largest enthalpy than alpha MgSO4. This indicates that beta MgSO4 is thermodynamically unstable versus alpha MgSO4 and predicts the occurrence of a beta alpha phase transition under moderate compression. Our calculations also predict the existence under pressu…
Syntheses, crystal structures, and magnetic properties of metal-organic hybrid materials of Mn(II)/Co(II): three-fold interpenetrated alpha-polonium-…
2014
Three new 1,4-phenylenediacrylate bridged Mn(II) and Co(II) complexes of molecular formulas {[Mn2(ppda)(phen)4(H2O)2](ppda)2(H2O)} (1), {[Co(ppda)- (dpyo)(H2O)3]·4(H2O)}n (2), and {[Co(ppda)(bpe)]·(0.5H2O)}n (3) [ppda = 1,4- phenylenediacrylate; phen = 1,10-phenanthroline; dpyo = 4,4′-dipyridyl N,N′-dioxide; bpe = 1,2-bis(4-pyridyl)ethane] have been synthesized and characterized by elemental analysis, IR spectra, single-crystal X-ray diffraction studies, and low-temperature magnetic measurements. The structural determination reveals that complex 1 is a discrete dinuclear species, 2 is a 1D polymeric chain, while 3 is a three-fold interpenetrated α-polonium network. Hydrogen-bonding interact…
Examination of Dyeing Properties on Silk of Some Flavonoids by Spectroscopic Techniques
2019
In this study, the silk fabrics mordanted at the rates of 1%, 2%, 3%, 4%, 6%, 9%, 12%, 14%, 18%, 21%, 24%, 27%, 30%, 33% and 36% of alum (KAl(SO4)2.12H2O) were separately dyed with chrysin, quercet...
Modelling of thermo-chemical properties over the sub-solidus MgO–FeO binary, as a function of iron spin configuration, composition and temperature
2014
Thermo-chemical properties and T–X phase relations diagram of the (Mg,Fe)O solid solution are modelled using mixing Helmholtz energy, ΔF(T,x)mixing, calculated by quantum mechanical and semi-empirical techniques. The sub-solidus MgO–FeO binary has been explored as a function of composition, with iron either in high-spin (HS) or low-spin (LS) configuration. Only the HS model provides physically sound results at room pressure, yielding a correct trend of cell edge versus composition, whereas LS’s issues are at variance with observations. Mixing Helmholtz energy has been parametrized by the following relationship: ΔF(T,x)mixing = x × y × [U0(T) + U1(T) × (x – y) + U2(T) × (x − y)2]−T × S(x,y)c…
Energy balance and life cycle assessment of small size residential solar heating and cooling systems equipped with adsorption chillers
2017
Abstract Solar heating and cooling systems for space heating and cooling are experiencing a growing trend and interest. However, the actual energy and environmental performance of small/medium size installations is not clearly foreseeable. In this paper, an analysis of such systems using adsorption chillers in different European climates is presented. Solar systems have been simulated in TRNSYS and compared to a conventional system employing a vapour compression unit. The results have been used for a Life Cycle Assessment (LCA) study, determining the potential impact during the whole life of the system, from raw materials supply to its end-of-life. The LCA has been carried out by using the …
Implementation of local chiral interactions in the hyperspherical harmonics formalism
2021
With the goal of using chiral interactions at various orders to explore properties of the few-body nuclear systems, we write the recently developed local chiral interactions as spherical irreducible tensors and implement them in the hyperspherical harmonics expansion method. We devote particular attention to three-body forces at next-to-next-to leading order, which play an important role in reproducing experimental data. We check our implementation by benchmarking the ground-state properties of $^3$H, $^3$He and $^4$He against the available Monte Carlo calculations. We then confirm their order-by-order truncation error estimates and further investigate uncertainties in the charge radii obta…