Search results for "Simulation."
showing 10 items of 4779 documents
Encapsulation capacity and natural payload delivery of an anticancer drug from boron nitride nanotube.
2016
The behavior of confined anticancer carboplatin (CPT) molecules in a single (10, 10) boron nitride nanotube (BNNT) was studied by means of molecular dynamics simulations. Our study revealed a very large storage capacity of BNNT. Analysis of the energy profiles depending on the number of confined molecules, and on their spatial organization allowed us to quantify the ability of BNNT to vectorize CPT. Indeed, BNNT despite its small radius presented a large inner volume that favored stable encapsulation of multiple active anticancer molecules. Moreover, in our molecular dynamics simulations, the empty BNNT and the BNNT filled with CPT diffused spontaneously to the cell membrane and were able t…
Fundamental solutions for general anisotropic multi-field materials based on spherical harmonics expansions
2016
Abstract A unified method to evaluate the fundamental solutions for generally anisotropic multi-field materials is presented. Based on the relation between the Rayleigh expansion and the three-dimensional Fourier representation of a homogenous partial differential operator, the proposed technique allows to obtain the fundamental solutions and their derivatives up to the desired order as convergent series of spherical harmonics. For a given material, the coefficients of the series are computed only once, and the derivatives of the fundamental solutions are obtained without any term-by-term differentiation, making the proposed approach attractive for boundary integral formulations and efficie…
Coupled VEM–BEM Approach for Isotropic Damage Modelling in Composite Materials
2023
Numerical prediction of composite damage behaviour at the microscopic level is still a challenging engineering issue for the analysis and design of modern materials. In this work, we document the application of a recently developed numerical technique based on the coupling between the virtual element method (VEM) and the boundary element method (BEM) within the framework of continuum damage mechanics (CDM) to model the in-plane damage evolution characteristics of composite materials. BEM is a widely adopted and efficient numerical technique that reduces the problem dimensionality due to its underlying formulation. It substantially simplifies the pre-processing stage and decreases the compu…
Coupling BEM and VEM for the Analysis of Composite Materials with Damage
2021
Numerical tools which are able to predict and explain the initiation and propagation of damage at the microscopic level in heterogeneous materials are of high interest for the analysis and design of modern materials. In this contribution, we report the application of a recently developed numerical scheme based on the coupling between the Virtual Element Method (VEM) and the Boundary Element Method (BEM) within the framework of continuum damage mechanics (CDM) to analyze the progressive loss of material integrity in heterogeneous materials with complex microstructures. VEM is a novel numerical technique that, allowing the use of general polygonal mesh elements, assures conspicuous simplific…
Stress gradient versus strain gradient constitutive models within elasticity
2014
Abstract A stress gradient elasticity theory is developed which is based on the Eringen method to address nonlocal elasticity by means of differential equations. By suitable thermodynamics arguments (involving the free enthalpy instead of the free internal energy), the restrictions on the related constitutive equations are determined, which include the well-known Eringen stress gradient constitutive equations, as well as the associated (so far uncertain) boundary conditions. The proposed theory exhibits complementary characters with respect to the analogous strain gradient elasticity theory. The associated boundary-value problem is shown to admit a unique solution characterized by a Helling…
Special Splines of Exponential Type for the Solutions of Mass Transfer Problems in Multilayer Domains
2016
We consider averaging methods for solving the 3-D boundary-value problem of second order in multilayer domain. The special hyperbolic and exponential type splines, with middle integral values of piece-wise smooth function interpolation are considered. With the help of these splines the problems of mathematical physics in 3-D with piece-wise coefficients are reduced with respect to one coordinate to 2-D problems. This procedure also allows to reduce the 2-D problems to 1-D problems and the solution of the approximated problemsa can be obtained analytically. In the case of constant piece-wise coefficients we obtain the exact discrete approximation of a steady-state 1-D boundary-value problem.…
A COLLABORATIVE VIRTUAL REALITY ENVIRONMENT FOR NEUROSURGICAL PLANNING AND TRAINING
2007
OBJECTIVE We have developed a highly interactive virtual environment that enables collaborative examination of stereoscopic three-dimensional (3-D) medical imaging data for planning, discussing, or teaching neurosurgical approaches and strategies. MATERIALS AND METHODS The system consists of an interactive console with which the user manipulates 3-D data using hand-held and tracked devices within a 3-D virtual workspace and a stereoscopic projection system. The projection system displays the 3-D data on a large screen while the user is working with it. This setup allows users to interact intuitively with complex 3-D data while sharing this information with a larger audience. RESULTS We have…
Functional connectivity inference from fMRI data using multivariate information measures
2022
Abstract Shannon’s entropy or an extension of Shannon’s entropy can be used to quantify information transmission between or among variables. Mutual information is the pair-wise information that captures nonlinear relationships between variables. It is more robust than linear correlation methods. Beyond mutual information, two generalizations are defined for multivariate distributions: interaction information or co-information and total correlation or multi-mutual information. In comparison to mutual information, interaction information and total correlation are underutilized and poorly studied in applied neuroscience research. Quantifying information flow between brain regions is not explic…
Influence of the scalp thickness on the intracranial contribution to rheoencephalography
2004
In spite of the great efforts made by the scientific community, up to now there is no agreement about the rheoencephalography (REG) capability to reflect cerebral blood flow (CBF). Moreover, a standard procedure and the optimal electrode arrangement have not been established yet. In a previous study, we found, using a classical four-shell spherical model of the head and solving it by numerical methods that, theoretically, there could exist an electrode arrangement to register an REG II free of extracranial contribution. In this paper, we have studied the influence of scalp thickness on the intracranial contribution to REG II. The study has been performed by solving the head model, using in …
Evidence for long-lived, optically generated quenchers of excitons in single-walled carbon nanotubes.
2011
The nonlinear dependence of near-infrared photoluminescence (PL) emission on excitation intensity has been measured for individual nanotubes representing six different (n,m) species. Significant deviations from linearity are observed for intensities as low as ~100 W/cm(2), and an approximate inverse correlation is found between nonlinearity and PL action cross section (brightness). A model in which all PL nonlinearity arises from exciton-exciton annihilation is insufficient to account for the experimental data using realistic parameters. It is proposed that additional nonlinear quenching arises from photoinduced quenching states or species with longer lifetimes than emissive excitons. Evide…