Search results for "Simulation."
showing 10 items of 4779 documents
Spin qubits with electrically gated polyoxometalate molecules
2007
Spin qubits offer one of the most promising routes to the implementation of quantum computers. Very recent results in semiconductor quantum dots show that electrically-controlled gating schemes are particularly well-suited for the realization of a universal set of quantum logical gates. Scalability to a larger number of qubits, however, remains an issue for such semiconductor quantum dots. In contrast, a chemical bottom-up approach allows one to produce identical units in which localized spins represent the qubits. Molecular magnetism has produced a wide range of systems with tailored properties, but molecules permitting electrical gating have been lacking. Here we propose to use the polyox…
Design and computer simulations of 2D MeX2 solid-state nanopores for DNA and protein detection analysis
2020
Solid-state nanopores (SSN) have emerged as versatile devices for biomolecule analysis. One of the most promising applications of SSN is DNA and protein sequencing, at a low cost and faster than the current standard methods. SSN sequencing is based on the measurement of ionic current variations when a biomolecule embedded in electrolyte is driven through a nanopore under an applied electric potential. As a biomolecule translocates through the nanopore, it occupies the pore volume and blocks the passage of ions. Hence, ultrafast monitoring of ionic flow during the passage of a biomolecule yields information about its structure and chemical properties. The size of the sensing region in SSN is…
Hybrid Quantum Mechanics/Molecular Mechanics Simulations with Two-Dimensional Interpolated Corrections: Application to Enzymatic Processes
2006
Hybrid quantum mechanics/molecular mechanics (QM/MM) techniques are widely used to study chemical reactions in large systems. Because of the computational cost associated with the high dimensionality of these systems, the quantum description is usually restricted to low-level methods, such as semiempirical Hamiltonians. In some cases, the description obtained at this computational level is quite poor and corrections must be considered. We here propose a simple but efficient way to include higher-level corrections to be used in potential energy surface explorations and in the calculation of potentials of mean force. We evaluate a correction energy term as the difference between a high-level …
Bicausative matrices to measure structural change: Are they a good tool?
1999
The causative-matrix method to analyze temporal change assumes that a matrix transforms one Markovian transition matrix into another by a left multiplication of the first matrix; the method is demand-driven when applied to input-output economics. An extension is presented without assuming the demand-driven or supply-driven hypothesis. Starting from two flow matrices X and Y, two diagonal matrices are searched, one premultiplying and the second postmultiplying X, to obtain a result the closer as possible to Y by least squares. The paper proves that the method is deceptive because the diagonal matrices are unidentified and the interpretation of results is unclear. Keywords : Input-Output ; Ch…
Forecast Output Coincidence and Biproportion: Two Criteria to Determine the Orientation of an Economy. Comparison for France (1980-1997)
2002
International audience; The method of forecast output coincidence used to determine if sectors are demand-sided or supply-sided in an input-output framework mixes two effects, the structural effect (choosing between demand and supply side models) and the effect of an exogenous factor (final demand or added-value). The note recalls that another method is possible, the comparison of the stability of technical and allocation coefficients, generalized by the biproportional filter: if for a sector, after biproportional filtering, column coefficients are more stable than row coefficients, then this sector is declared as not supply-sided (but one cannot decide that it is demand-sided anyway), and …
A biproportional filter to compare technical and allocation coefficient variations
1997
International audience; In input-output analysis there are two alternate possibilities between Leontief's mechanism (fixed technical coefficients) and Ghosh's mechanism (fixed allocation coefficients). Testing the long term consistency of these mechanisms entails comparing input-output matrices over time. This paper challenges the value of proportional filters (separate comparison of column and row coefficients) and introduces the biproportional filter which allows simultaneous comparison of column and rows. An application is proposed using French input-output tables for 1980 and 1993. The stability of column coefficients cannot be taken for granted and generally, for any sector, both rows …
Host–virus evolutionary dynamics with specialist and generalist infection strategies: Bifurcations, bistability, and chaos
2019
In this work, we have investigated the evolutionary dynamics of a generalist pathogen, e.g., a virus population, that evolves toward specialization in an environment with multiple host types. We have particularly explored under which conditions generalist viral strains may rise in frequency and coexist with specialist strains or even dominate the population. By means of a nonlinear mathematical model and bifurcation analysis, we have determined the theoretical conditions for stability of nine identified equilibria and provided biological interpretation in terms of the infection rates for the viral specialist and generalist strains. By means of a stability diagram, we identified stable fixed…
Bivariate nonlinear prediction to quantify the strength of complex dynamical interactions in short-term cardiovascular variability.
2005
A nonlinear prediction method for investigating the dynamic interdependence between short length time series is presented. The method is a generalization to bivariate prediction of the univariate approach based on nearest neighbor local linear approximation. Given the input and output series x and y, the relationship between a pattern of samples of x and a synchronous sample of y was approximated with a linear polynomial whose coefficients were estimated from an equation system including the nearest neighbor patterns in x and the corresponding samples in y. To avoid overfitting and waste of data, the training and testing stages of the prediction were designed through a specific out-of-sampl…
Teachers' instructional scaffolding in an innovative information and communication technology-based history learning environment
2002
Abstract The nature of the role assumed by the teacher is crucial in the promotion of successful learning and collaboration in Information and Communication Technologybased (ICT-based) environments. The aim of this study was to examine how teachers with different conceptions of their teacher roles use different types of instructional scaffolding while working in an innovative learning environment. Our further aim was finding out how instructional scaffolding is related to learning activities of different kinds. The study was carried out at two secondary schools with a shared network-based learning environment. The results showed that teachers with different conceptions of the teacher's role…
A multicompartment model for open-loop control of glucose in insulin-dependent diabetics
1990
This paper describes a model that has been developed for individually adjusted therapy management in insulin-dependent diabetics. The multicompartment model considers all relevant aspects of glucose kinetics and its dependence on insulin. The structure of the model reflects that of the physiological system. Its parameters can be classified into (a) general parameters that are independent of the individual, (b) classifying parameters that are related systematically to the individual, and (c) distinguishing parameters. Classifying parameters allow a very convenient adjustment to relevant features of the individual like sex, age, body weight and length. The model can be employed in open-loop c…