Search results for "Quantitative"
showing 10 items of 2409 documents
Design and Experimental Test of a Thermomagnetic Motor
2012
Abstract This paper presents a Thermomagnetic Motor. The design of the motor is based on a thermal-magnetic coupled dynamic model, which is obtained by assuming the use of a ferromagnetic material working at temperatures near the curie point. The motor is modeled in terms of both its magnetic as well thermal properties (magnetic permeability and thermal conductivity) and the thermal processes are supposed to be influenced by the thermal conductivity, the convection and the advection. An analytical expression of the generated torque, which links this quantity to the magnetic, thermal and geometrical parameters of the generated torque is given. A design of a machine, based on this theory is p…
Assessment of left main coronary artery atherosclerotic burden using 64-slice CT coronary angiography: correlation between dimensions and presence of…
2009
PURPOSE: The aim of this study was to correlate left main (LM) coronary artery dimensions with the presence of atherosclerosis by multidetector-row computed tomography (MDCT) coronary angiography (CA) and to assess coronary atherosclerotic plaques with a semiquantitative method. MATERIALS AND METHODS: Sixty-two consecutive patients (41 men, mean age 60+/-11) with suspected coronary artery disease underwent 64-MDCT coronary angiography. LM dimensions (length, ostial and bifurcation diameters), quantitative [location, Hounsfield unit (HU) attenuation] and qualitative (composition, shape) analysis of plaques within the LM were performed. All patients underwent conventional CA. RESULTS: Thirty …
Quantitative analysis of mixtures of metal-carbonyl complexes by Fourier-transform infrared spectroscopy: application to the simultaneous double immu…
1996
Abstract The feasibility of a double immunoassay of haptens by the nonisotopic carbonyl metalloimmunoassay (CMIA) method is demonstrated. Three different pairings of antiepileptic medications from the groups carbamazepine, diphenylhydantoin, and phenobarbital (for each of which a mono-CMIA is already available) were assayed by double CMIA. The assay method employs as tracers metal–carbonyl complexes that give very strong signals in the range of 1850–2200 cm −1 in the infrared spectrum, permitting quantitative analysis by Fourier-transform infrared spectroscopy. The fact that the signals are individually assignable and of comparable intensity permits quantitative analysis of mixtures of two …
Nonlinear dynamical aspects of the human sleep EEG.
1994
This article deals with the application of methods from the theory of nonlinear dynamical systems to EEG signals. Theoretical background, mathematical concepts and algorithms for the calculation of "non-linear parameters" are reviewed and influences of the structure of reconstructed data sets on the calculations are pointed out. We present results for the estimation of the correlation dimension D2 and the principal Lyapunov-exponent lambda 1 for sleep EEG data respectively from 10 and 15 healthy subjects corresponding to different sleep stages. Essentially, we found a statistically significant decrease of both D2 and lambda 1 as sleep moves towards slow wave stages. The values for REM sleep…
Nonmonotonic behavior of spatiotemporal pattern formation in a noisy Lotka-Volterra system
2004
The noise-induced pattern formation in a population dynamical model of three interacting species in the coexistence regime is investigated. A coupled map lattice of Lotka-Volterra equations in the presence of multiplicative noise is used to analyze the spatiotemporal evolution. The spatial correlation of the species concentration as a function of time and of the noise intensity is investigated. A nonmonotonic behavior of the area of the patterns as a function of both noise intensity and evolution time is found.
Simulated annealing with restrained molecular dynamics using a flexible restraint potential: Theory and evaluation with simulated NMR constraints
1996
A new functional representation of NMR-derived distance constraints, the flexible restraint potential, has been implemented in the program CONGEN (Bruccoleri RE, Karplus M, 1987, Biopolymers 26:137-168) for molecular structure generation. In addition, flat-bottomed restraint potentials for representing dihedral angle and vicinal scalar coupling constraints have been introduced into CONGEN. An effective simulated annealing (SA) protocol that combines both weight annealing and temperature annealing is described. Calculations have been performed using ideal simulated NMR constraints, in order to evaluate the use of restrained molecular dynamics (MD) with these target functions as implemented i…
Role of Disorder on the Dynamics of a Nonlinear Model for DNA Thermal Denaturation
1992
The dynamics of thermal denaturation of DNA is a good example in which nonlinearity coexits with disorder. The amplitude of the motions is so high that bonds break and the base sequence is inhomogeneous since it contains the genetic code. Using a simple nonlinear model, we study the role of local inhomogeneities or of extended disorder on the dynamics of the localized excitations and on the denaturation rate by numerical simulations at constrained temperature. Approximate analytical results are obtained for the trapping of the breatherlike excitations by isolated defects and the statistical mechanics of the disordered molecule.
Force probe simulations using a hybrid scheme with virtual sites.
2017
Hybrid simulations, in which a part of the system is treated with atomistic resolution and the remainder is represented on a coarse-grained level, allow for fast sampling while using the accuracy of atomistic force fields. We apply a hybrid scheme to study the mechanical unfolding and refolding of a molecular complex using force probe molecular dynamics (FPMD) simulations. The degrees of freedom of the solvent molecules are treated in a coarse-grained manner while atomistic resolution is retained for the solute. The coupling between the solvent and the solute is provided using virtual sites. We test two different common coarse-graining procedures, the iterative Boltzmann inversion method an…
Benchmark Thermochemistry of the Hydroperoxyl Radical
2004
A theoretical estimation of the enthalpy of formation for the hydroperoxyl radical is presented. These results are based on CCSD(T)/aug-cc-pCV5Z calculations extrapolated to the basis-set limit with additional corrections. Anharmonic vibrational zero-point energies, scalar relativistic, spin -orbit coupling, and diagonal BornOppenheimer corrections are further used to correct the extrapolated term energies, as well as various empirical corrections that account for correlation effects not treated at the CCSD(T) level. We estimate that ¢fH° ) 3.66 ( 0.10 kcal mol -1 (¢fH° ) 2.96 ( 0.10 kcal mol -1 ) using several reaction schemes. Significantly, it appears to be necessary to include effects o…
Molecular-dynamics simulation of a glassy polymer melt: Incoherent scattering function
1999
We report results of molecular-dynamics simulations for a glassy polymer melt consisting of short, linear bead-spring chains. It was shown in previous work that this onset of the glassy slowing down is compatible with the predictions of the mode coupling theory. The physical process of `caging' of a monomer by its spatial neighbors leads to a distinct two step behavior in the particle mean square displacements. In this work we analyze the effects of this caging process on the Rouse description of the melt's dynamics. We show that the Rouse theory is applicable for length and time scales above the typical scales for the caging process. Futhermore, the monomer displacement is compared with si…