Monte Carlo Simulations of Colloidal Pair Potential Induced by Telechelic Polymers: Statistics of Loops and Bridges

2008 ◽  
Vol 41 (19) ◽  
pp. 7219-7226 ◽  
Author(s):  
Vincent Testard ◽  
Julian Oberdisse ◽  
Christian Ligoure
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Pair Potential ◽  
Telechelic Polymers

Monte Carlo Simulations with an Improved Potential Function for Cu(II)-Water Including Neighbour Ligand Corrections

1991 ◽  
Vol 46 (4) ◽  
pp. 357-362 ◽  
Author(s):  
Bernd M. Rode ◽  
Saiful M. Islam
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Potential Function ◽  
Hydration Shell ◽  
Pair Potential ◽  
Computational Effort ◽  
Direct Construction ◽  
Simple Method ◽  
Dilute Aqueous Solution ◽  
Simple Pair

Abstract Monte Carlo simulations for a Cu2+ ion in infinitely dilute aqueous solution were performed on the basis of a simple pair potential function leading to a first-shell coordination number of 8, in contrast to experimental data. A simple method was introduced therefore, which allows the direct construction of a pair potential containing the most relevant 3-body interactions by means of a correction for the nearest neighbour ligands in the ion's first hydration shell. This procedure leads to much improved results, without significant increase in computational effort during potential construction and simulation

Monte Carlo simulations of the homopolypeptide pair potential of mean force

2006 ◽  
Vol 241 (1-2) ◽  
pp. 354-367 ◽  
Author(s):  
R.A. Curtis ◽  
R.S. Pophale ◽  
M.W. Deem
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Pair Potential ◽  
Potential Of Mean Force

STRUCTURAL PROPERTIES OF COPPER NANOPARTICLES: MODIFIED DIFFUSION MONTE CARLO SIMULATIONS

2006 ◽  
Vol 17 (08) ◽  
pp. 1171-1177 ◽  
Author(s):  
NAZIM DUGAN ◽  
ŞAKİR ERKOÇ
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Monte Carlo Simulations ◽  
Structural Properties ◽  
Copper Nanoparticles ◽  
Pair Potential ◽  
Diffusion Monte Carlo ◽  
Coordination Numbers ◽  
Diffusion Monte Carlo Method ◽  
Stable Structures

Brief information about nanoparticles and size dependency of their properties is given. Structural properties of copper nanoparticles, Cu n (n = 50, 100, 150) have been investigated by a modified version of diffusion Monte Carlo method, using an empirical pair potential developed and parameterized for copper. Radial distribution of atoms and the coordination numbers are investigated by the optimum geometries obtained. It has been found that stable structures of copper nanoparticles considered have compact spherical shapes.

Monte Carlo simulations of vapor–liquid equilibria of neon using an accurate ab initio pair potential

2004 ◽  
Vol 218 (2) ◽  
pp. 285-289 ◽  
Author(s):  
Muthusamy Venkatraj ◽  
Christoph Bratschi ◽  
Hanspeter Huber ◽  
Robert J Gdanitz
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Pair Potential ◽  
Vapor Liquid Equilibria ◽  
Vapor Liquid

Low-voltage EDS of magnesium ferrite Dendrites in a FEG-SEM

1996 ◽  
Vol 54 ◽  
pp. 478-479
Author(s):  
Matthew T. Johnson ◽  
Ian M. Anderson ◽  
Jim Bentley ◽  
C. Barry Carter
Keyword(s):  
Monte Carlo ◽  
Quantitative Analysis ◽  
Monte Carlo Simulations ◽  
Cross Section ◽  
Spatial Resolution ◽  
Low Voltage ◽  
Magnesium Ferrite ◽  
X Ray ◽  
Interaction Volume ◽  
Ferrite Spinel

Energy-dispersive X-ray spectrometry (EDS) performed at low (≤ 5 kV) accelerating voltages in the SEM has the potential for providing quantitative microanalytical information with a spatial resolution of ∼100 nm. In the present work, EDS analyses were performed on magnesium ferrite spinel [(MgxFe1−x)Fe2O4] dendrites embedded in a MgO matrix, as shown in Fig. 1. spatial resolution of X-ray microanalysis at conventional accelerating voltages is insufficient for the quantitative analysis of these dendrites, which have widths of the order of a few hundred nanometers, without deconvolution of contributions from the MgO matrix. However, Monte Carlo simulations indicate that the interaction volume for MgFe2O4 is ∼150 nm at 3 kV accelerating voltage and therefore sufficient to analyze the dendrites without matrix contributions.Single-crystal {001}-oriented MgO was reacted with hematite (Fe2O3) powder for 6 h at 1450°C in air and furnace cooled. The specimen was then cleaved to expose a clean cross-section suitable for microanalysis.

Sign in / Sign up

Export Citation Format

Share Document