Search results for "Computation"
showing 10 items of 7362 documents
Does Young's equation hold on the nanoscale? A Monte Carlo test for the binary Lennard-Jones fluid
2010
When a phase-separated binary ($A+B$) mixture is exposed to a wall, that preferentially attracts one of the components, interfaces between A-rich and B-rich domains in general meet the wall making a contact angle $\theta$. Young's equation describes this angle in terms of a balance between the $A-B$ interfacial tension $\gamma_{AB}$ and the surface tensions $\gamma_{wA}$, $\gamma_{wB}$ between, respectively, the $A$- and $B$-rich phases and the wall, $\gamma _{AB} \cos \theta =\gamma_{wA}-\gamma_{wB}$. By Monte Carlo simulations of bridges, formed by one of the components in a binary Lennard-Jones liquid, connecting the two walls of a nanoscopic slit pore, $\theta$ is estimated from the inc…
Bridging scales with thermodynamics: from nano to macro
2014
We have recently developed a method to calculate thermodynamic properties of macroscopic systems by extrapolating properties of systems of molecular dimensions. Appropriate scaling laws for small systems were derived using the method for small systems thermodynamics of Hill, considering surface and nook energies in small systems of varying sizes. Given certain conditions, Hill's method provides the same systematic basis for small systems as conventional thermodynamics does for large systems. We show how the method can be used to compute thermodynamic data for the macroscopic limit from knowledge of fluctuations in the small system. The rapid and precise method offers an alternative to curre…
Surface Studies with Slow Positron Beaks
1984
Slow-positron physics is an exciting and rapidly advancing field. The continuing progress in the development of intense monochromatic beams of low-energy positrons has made it possible to perform a number of landmark experiments, where the interaction of the positron with solid surfaces plays a central role. These experiments either deal with fundamental atomic physics (positronium spectroscopy) or focus on the electronic and atomic properties of the surface region, using positrons as a probe. In the former category, the surface is involved just as an efficient source of positronium-like atoms. On the other hand, in the second category of experiments the surface i s the main object of study…
Subdivisions of Ring Dupin Cyclides Using Bézier Curves with Mass Points
2021
Dupin cyclides are algebraic surfaces introduced for the first time in 1822 by the French mathematician Pierre-Charles Dupin. A Dupin cyclide can be defined as the envelope of a one-parameter family of oriented spheres, in two different ways. R. Martin is the first author who thought to use these surfaces in CAD/CAM and geometric modeling. The Minkowski-Lorentz space is a generalization of the space-time used in Einstein’s theory, equipped of the non-degenerate indefinite quadratic form $$Q_{M} ( \vec{u} ) = x^{2} + y^{2} + z^{2} - c^{2} t^{2}$$ where (x, y, z) are the spacial components of the vector $$ \vec{u}$$ and t is the time component of $$ \vec{u}$$ and c is the constant of the spee…
On the Neron-Severi group of surfaces with many lines
2008
For a binary quartic form $\phi$ without multiple factors, we classify the quartic K3 surfaces $\phi(x,y)=\phi(z,t)$ whose Neron-Severi group is (rationally) generated by lines. For generic binary forms $\phi$, $\psi$ of prime degree without multiple factors, we prove that the Neron-Severi group of the surface $\phi(x,y)=\psi(z,t)$ is rationally generated by lines.
On the arithmetic of a family of degree-two K3 surfaces
2018
Let $\mathbb{P}$ denote the weighted projective space with weights $(1,1,1,3)$ over the rationals, with coordinates $x,y,z,$ and $w$; let $\mathcal{X}$ be the generic element of the family of surfaces in $\mathbb{P}$ given by \begin{equation*} X\colon w^2=x^6+y^6+z^6+tx^2y^2z^2. \end{equation*} The surface $\mathcal{X}$ is a K3 surface over the function field $\mathbb{Q}(t)$. In this paper, we explicitly compute the geometric Picard lattice of $\mathcal{X}$, together with its Galois module structure, as well as derive more results on the arithmetic of $\mathcal{X}$ and other elements of the family $X$.
Boolean operations with implicit and parametric representation of primitives using R-functions
2005
We present a new and efficient algorithm to accurately polygonize an implicit surface generated by multiple Boolean operations with globally deformed primitives. Our algorithm is special in the sense that it can be applied to objects with both an implicit and a parametric representation, such as superquadrics, supershapes, and Dupin cyclides. The input is a constructive solid geometry tree (CSG tree) that contains the Boolean operations, the parameters of the primitives, and the global deformations. At each node of the CSG tree, the implicit formulations of the subtrees are used to quickly determine the parts to be transmitted to the parent node, while the primitives' parametric definition …
Multiresolution Analysis for Irregular Meshes
2003
International audience; The concept of multiresolution analysis applied to irregular meshes has become more and more important. Previous contributions proposed a variety of methods using simplification and/or subdivision algorithms to build a mesh pyramid. In this paper, we propose a multiresolution analysis framework for irregular meshes with attributes. Our framework is based on simplification and subdivision algorithms to build a mesh pyramid. We introduce a surface relaxation operator that allows to build a non-uniform subdivision for a low computational cost. Furthermore, we generalize the relaxationoperator to attributes such as color, texture, temperature, etc. The attribute analysis…
On-Surface Synthesis of Dibenzohexacenohexacene and Dibenzopentaphenoheptaphene
2021
We report the on-surface synthesis and gas-phase theoretical studies of two novel nanographenes, namely, dibenzohexacenohexacene and dibenzopentaphenoheptaphene, using 8,8′-dibromo-5,5′-bibenzo[rst]pentaphene as a precursor. These nanographenes display a combination of armchair and zigzag edges, as shown by noncontact atomic force microscopy (nc-AFM), and their electronic properties are elucidated by density functional theory (DFT) calculations which reveal relatively low HOMO-LUMO energy gaps of about 1.75 eV.
Quantifying the limits of transition state theory in enzymatic catalysis
2017
Significance Transition state theory (TST) is the most popular theory to calculate the rates of enzymatic reactions. However, in some cases TST could fail due to the violation of the nonrecrossing hypothesis at the transition state. In the present work we show that even for one of the most controversial enzymatic reactions—the hydride transfer catalyzed by dihydrofolate reductase—the error associated to TST represents only a minor correction to the reaction rate. Moreover, this error is actually larger for the reaction in solution than in the enzymatic active site. Based on this finding and on previous studies we propose an “enzymatic shielding” hypothesis which encompasses various aspects …