Search results for "Computational Mathematic"
showing 10 items of 987 documents
DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes
2017
In this work, we present scaled variants of the DLPNO-CCSD(T) method, dubbed as (LS)DLPNO-CCSD(T) and (NS)DLPNO-CCSD(T), to obtain accurate interaction energies in supramolecular complexes governed by noncovalent interactions. The novel scaled schemes are based on the linear combination of the DLPNO-CCSD(T) correlation energies calculated with the standard (LoosePNO and NormalPNO) and modified (Loose2PNO and Normal2PNO) DLPNO-CCSD(T) accuracy levels. The scaled DLPNO-CCSD(T) variants provide nearly TightPNO accuracy, which is essential for the quantification of weak noncovalent interactions, with a noticeable saving in computational cost. Importantly, the accuracy of the proposed schemes is…
Energy-stable linear schemes for polymer-solvent phase field models
2017
We present new linear energy-stable numerical schemes for numerical simulation of complex polymer-solvent mixtures. The mathematical model proposed by Zhou, Zhang and E (Physical Review E 73, 2006) consists of the Cahn-Hilliard equation which describes dynamics of the interface that separates polymer and solvent and the Oldroyd-B equations for the hydrodynamics of polymeric mixtures. The model is thermodynamically consistent and dissipates free energy. Our main goal in this paper is to derive numerical schemes for the polymer-solvent mixture model that are energy dissipative and efficient in time. To this end we will propose several problem-suited time discretizations yielding linear scheme…
Relationships between kinetic constants and the amino acid composition of enzymes from the yeast Saccharomyces cerevisiae glycolysis pathway
2012
The kinetic models of metabolic pathways represent a system of biochemical reactions in terms of metabolic fluxes and enzyme kinetics. Therefore, the apparent differences of metabolic fluxes might reflect distinctive kinetic characteristics, as well as sequence-dependent properties of the employed enzymes. This study aims to examine possible linkages between kinetic constants and the amino acid (AA) composition (AAC) for enzymes from the yeast Saccharomyces cerevisiae glycolytic pathway. The values of Michaelis-Menten constant (K M), turnover number (k cat), and specificity constant (k sp = k cat/K M) were taken from BRENDA (15, 17, and 16 values, respectively) and protein sequences of nine…
Complex composite structures with integrated piezoelectric transducers
2016
International audience; Nowadays, in different industrial fields as transport or aerospace, a research effort is conducted to reduce the structural weight. One of the most promising solutions is the use of composite structures due to their high stiffness, their low mass density and their low damping factor. At the same time, there is an intensification of the operational dynamic environment and an increase of durability requirements. These different expectations seem to be contradictory. One solution to manage these points is to design and manufacture smart composite structures with a fully distributed set of integrated piezoelec-tric transducers. These structures are able to modify their m…
Computable majorants of the limit load in Hencky’s plasticity problems
2018
Abstract We propose a new method for analyzing the limit (safe) load of elastoplastic media governed by the Hencky plasticity law and deduce fully computable bounds of this load. The main idea of the method is based on a combination of kinematic approach and new estimates of the distance to the set of divergence free fields. We show that two sided bounds of the limit load are sharp and the computational efficiency of the method is confirmed by numerical experiments.
Lower bound limit analysis by bem: Convex optimization problem and incremental approach
2013
Abstract The lower bound limit approach of the classical plasticity theory is rephrased using the Multidomain Symmetric Galerkin Boundary Element Method, under conditions of plane and initial strains, ideal plasticity and associated flow rule. The new formulation couples a multidomain procedure with nonlinear programming techniques and defines the self-equilibrium stress field by an equation involving all the substructures (bem-elements) of the discretized system. The analysis is performed in a canonical form as a convex optimization problem with quadratic constraints, in terms of discrete variables, and implemented using the Karnak.sGbem code coupled with the optimization toolbox by MatLab…
Approximate Taylor methods for ODEs
2017
Abstract A new method for the numerical solution of ODEs is presented. This approach is based on an approximate formulation of the Taylor methods that has a much easier implementation than the original Taylor methods, since only the functions in the ODEs, and not their derivatives, are needed, just as in classical Runge–Kutta schemes. Compared to Runge–Kutta methods, the number of function evaluations to achieve a given order is higher, however with the present procedure it is much easier to produce arbitrary high-order schemes, which may be important in some applications. In many cases the new approach leads to an asymptotically lower computational cost when compared to the Taylor expansio…
Natural induction: An objective bayesian approach
2009
The statistical analysis of a sample taken from a finite population is a classic problem for which no generally accepted objective Bayesian results seem to exist. Bayesian solutions to this problem may be very sensitive to the choice of the prior, and there is no consensus as to the appropriate prior to use.
Solving a model for the evolution of smoking habit in Spain with homotopy analysis method
2013
We obtain an approximated analytical solution for a dynamic model for the prevalence of the smoking habit in a constant population but with equal and different from zero birth and death rates. This model has been successfully used to explain the evolution of the smoking habit in Spain. By means of the Homotopy Analysis Method, we obtain an analytic expression in powers of time t which reproduces the correct solution for a certain range of time. To enlarge the domain of convergence we have applied the so-called optimal convergence-control parameter technique and the homotopy-Padé technique. We present and discuss graphical results for our solutions. ©
On determining unknown functions in differential systems, with an application to biological reactors.
2003
In this paper, we consider general nonlinear systems with observations, containing a (single) unknown function φ . We study the possibility to learn about this unknown function via the observations: if it is possible to determine the [values of the] unknown function from any experiment [on the set of states visited during the experiment], and for any arbitrary input function, on any time interval, we say that the system is “identifiable”. For systems without controls, we give a more or less complete picture of what happens for this identifiability property. This picture is very similar to the picture of the “observation theory” in [7]: Contrarily to the case of the observability property, i…