Search results for " natural science"
showing 10 items of 33578 documents
Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism.
2018
Vibrational circular dichroism (VCD) is a spectroscopic technique used to resolve the absolute configuration of chiral systems. Obtaining a theoretical VCD spectrum requires computing atomic polar and axial tensors on top of the computationally demanding construction of the force constant matrix. In this study we evaluated a VCD model in which all necessary quantities are obtained with density functional based tight binding (DFTB) theory. The analyzed DFTB parametrizations fail at providing accurate vibrational frequencies and electric dipole gradients but yield reasonable normal modes at a fraction of the computational cost of density functional theory (DFT). Thus, by applying DFTB in comp…
“Sweet” ionic liquid gels: materials for sweetening of fuels
2018
The search for new materials to be used in desulfurisation (sweetening) of fuels is one of the main topics of current research. In this paper, we explored the possibility of using supramolecular gels obtained from the gelation of ionic liquid binary mixtures. Indeed, some ionic liquids are generally known as efficient extraction phases for desulfurisation of fuels. In rare cases, one of their main drawbacks is their partial solubility in the fuel, leading to contamination. Then, their immobilisation due to the formation of a gelatinous network may be a challenge. Ionic liquid gels were obtained by mixing certain [NTf2]−-based ionic liquids (solvents) with the ones of gluconate-based ionic l…
Common fixed points of g-quasicontractions and related mappings in 0-complete partial metric spaces
2012
Abstract Common fixed point results are obtained in 0-complete partial metric spaces under various contractive conditions, including g-quasicontractions and mappings with a contractive iterate. In this way, several results obtained recently are generalized. Examples are provided when these results can be applied and neither corresponding metric results nor the results with the standard completeness assumption of the underlying partial metric space can. MSC:47H10, 54H25.
Variable time amplitude amplification and quantum algorithms for linear algebra problems
2012
Quantum amplitude amplification is a method of increasing a success probability of an algorithm from a small epsilon>0 to Theta(1) with less repetitions than classically. In this paper, we generalize quantum amplitude amplification to the case when parts of the algorithm that is being amplified stop at different times. We then apply the new variable time amplitude amplification to give two new quantum algorithms for linear algebra problems. Our first algorithm is an improvement of Harrow et al. algorithm for solving systems of linear equations. We improve the running time of the algorithm from O(k^2 log N) to O(k log^3 k log N) where k is the condition number of the system of equations. …
Derivation of a Homogenized Two-Temperature Model from the Heat Equation
2014
This work studies the heat equation in a two-phase material with spherical inclusions. Under some appropriate scaling on the size, volume fraction and heat capacity of the inclusions, we derive a coupled system of partial differential equations governing the evolution of the temperature of each phase at a macroscopic level of description. The coupling terms describing the exchange of heat between the phases are obtained by using homogenization techniques originating from [D. Cioranescu, F. Murat: Coll\`ege de France Seminar vol. 2. (Paris 1979-1980) Res. Notes in Math. vol. 60, pp. 98-138. Pitman, Boston, London, 1982.]
Hard cap espresso extraction and liquid chromatography determination of bioactive compounds in vegetables and spices
2017
Abstract A new analytical procedure, based on liquid chromatography with diode array and fluorescence detection, has been proposed for the determination of bioactive compounds in vegetables and spices after hard cap espresso extraction. This novel extraction system has been tested for the determination of capsaicin and dihydrocapsaicin from fresh chilli and sweet pepper, piperine from ground pepper, curcumin from turmeric and curry, and myristicin from nutmeg. Extraction efficiency was evaluated by using acetonitrile:water and ethanol:water mixtures. The proposed method allows the extraction of samples with 100 mL of 60% (v/v) ethanol in water. The obtained limits of quantification for the …
Extensions and corona decompositions of low-dimensional intrinsic Lipschitz graphs in Heisenberg groups
2020
This note concerns low-dimensional intrinsic Lipschitz graphs, in the sense of Franchi, Serapioni, and Serra Cassano, in the Heisenberg group $\mathbb{H}^n$, $n\in \mathbb{N}$. For $1\leq k\leq n$, we show that every intrinsic $L$-Lipschitz graph over a subset of a $k$-dimensional horizontal subgroup $\mathbb{V}$ of $\mathbb{H}^n$ can be extended to an intrinsic $L'$-Lipschitz graph over the entire subgroup $\mathbb{V}$, where $L'$ depends only on $L$, $k$, and $n$. We further prove that $1$-dimensional intrinsic $1$-Lipschitz graphs in $\mathbb{H}^n$, $n\in \mathbb{N}$, admit corona decompositions by intrinsic Lipschitz graphs with smaller Lipschitz constants. This complements results that…
Discrete spectral incoherent solitons in nonlinear media with noninstantaneous response
2011
International audience; We show theoretically that nonlinear optical media characterized by a finite response time may support the existence of discrete spectral incoherent solitons. The structure of the soliton consists of three incoherent spectral bands that propagate in frequency space toward the low-frequency components in a discrete fashion and with a constant velocity. Discrete spectral incoherent solitons do not exhibit a confinement in the space-time domain, but exclusively in the frequency domain. The kinetic theory describes in detail all the essential properties of discrete spectral incoherent solitons: A quantitative agreement has been obtained between simulations of the kinetic…
Инфинитезимальная проблема центра на нулевых циклах и гипотеза композиции
2021
Изучается аналог классической инфинитезимальной проблемы центра на плоскости для нулевых циклов. Для этого случая определяется функция смещения и доказывается, что она тождественно равна нулю тогда и только тогда, когда деформация имеет композиционный фактор. Иными словами, гипотеза композиции верна в этом случае, в отличие от тангенциальной проблемы центра для нулевых циклов. Приводятся примеры применения результатов.