Search results for "dynamics"
showing 10 items of 9782 documents
Chain Connectivity and Conformational Variability of Polymers: Clues to an Adequate Thermodynamic Description of Their Solutions, 1
2003
This is the first of two parts investigating the Flory-Huggins interaction parameter, χ, as a function of composition and chain length. Part 1 encompasses experimental and theorical work. The former comprise the synthesis of poly(dimethylsiloxane)s with different molar mass and the measurements of their second second osmotic virial coefficients, A 2 , in solvents of diverse quality as a function of M via light scattering and osmotic pressures. The theorical analysis is performed by subdividing the dilution process into two clearly separable steps. It yields the following expression for χ ο , the χ value in range of pair interaction : χ ο = α - ζ λ. The parameter α measures the effect of con…
Comparison of 2D versus 3D diffusion analysis at Nanowire Electrodes: Finite element analysis and experimental study
2021
In electroanalysis, finite element simulations of electrochemical processes occurring at electrodes are used to provide key insight into experimental design in relation to diffusion profiles and expected currents. The diffusion domain approach (DDA) offers a means of reducing a three dimensional design to two dimensions to ease computational demands. However, the DDA approach can be limited when basic assumptions, for example that all electrodes in an array are equivalent, are incorrect. Consequently, to get a more realistic view of molecular diffusion to nanoelectrodes, it is necessary to undertake simulations in 3D. In this work, two and three dimensional models of electrodes comprising o…
Kramers potential study of the Rouse-like dynamics of short alkane chains.
1999
In this work we present a Kramers potential study of the orientational dynamics and shear viscosity of short chain alkanes. In this approach the determination of the orientational relaxation time is reduced to the calculation of static moments of single chain conformations. We study a chemically realistic alkane model that asymptotically produces Gaussian chain conformations by means of a Monte Carlo simulation. Our results are applicable to single chain descriptions of polymer melt dynamics and to the intrinsic viscosity of molecules in a Theta solvent. When we map the unknown time unit of our relaxation time result for one particular chain length and temperature to the value obtained for …
Controlled production of patchy particles from the combined effects of nanoprecipitation and vitrification
2017
Using molecular dynamics simulations, we study a simple and scalable method for fabricating patchy nanoparticles via the assembly of binary polymer blends under a rapid solvent exchange. Patchiness can be achieved by incorporating a glassy component, which kinetically traps the particle morphology along the path to the equilibrium configuration. Our simulations reveal that the number of surface patches increases for larger nanoparticles and for more asymmetric blend ratios, while the size distribution of the patches remains rather uniform. Other than multi-patch nanoparticles, Janus structures have been obtained for small nanoparticles. Further, ribbon structures with elongated surface doma…
Monte Carlo Simulation of a Homopolymer−Copolymer Mixture Interacting with a Surface: Bulk versus Surface Micelles and Brush Formation
2008
Using Monte Carlo simulations of the bond fluctuation model, we study the formation of micelles in a confined mixture of asymmetric AB-diblock copolymers and homopolymers. The composition of the sphere-forming AB-diblock copolymers is fA = 1/8. The mixture is confined into a thin film. The film surfaces attract the minority component of the diblock with strength, eW. To efficiently sample the micelle size distribution and establish equilibrium between the surface and the bulk, we work in the semigrandcanonical ensemble, i.e. at fixed density and fixed chemical potential difference between the two types of chains, choosing a large incompatibility χN ≃ 100 (strong segregation regime). The com…
2D slab models of TiO2 nanotubes for simulation of water adsorption: Validation over a diameter range
2020
Financial support provided by Scientific Research Project for Students and Young Researchers Nr. SJZ/2019/2 realized at the Institute of Solid State Physics, University of Latvia is greatly acknowledged. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, project CAMART 2 .
Effect of material and geometric parameters on natural convection heat transfer over an eccentric annular-finned tube
2019
In this work, the performance of an eccentric annular finned tube heat exchanger under natural convection conditions has been investigated numerically. The objective of the study is to analyse the ...
Determination of water intrusion heat in hydrophobic microporous materials by high pressure calorimetry
2010
International audience; The understanding of interactions between a solid surface and a non-wetting liquid still remains of fundamental interest in numerous research fields, from chemistry to biology. This work focuses on the mechanisms of water intrusion in hydrophobic microporous materials through the thermal analysis of the phenomenon. A specific calorimetric technique coupled to high pressure equipment has been developed to investigate equilibrium thermal effects in such thermodynamic systems from 0 to 400 MPa under isothermal conditions. First validation tests of this method were carried out by compressing degassed water in a constant volume V with successive small pressure increments …
Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition
2018
Nucleophilic addition onto a carbonyl moiety is strongly affected by solvent, and correctly simulating this solvent effect is often beyond the capability of single-scale quantum mechanical (QM) models. This work explores multiscale approaches for the description of the reversible and highly solvent-sensitive nucleophilic N|···C=O bond formation in an Me2N–(CH2)3–CH=O molecule. In the first stage of this work, we rigorously compare and test four recent quantum mechanical/molecular mechanical (QM/MM) explicit solvation models, employing a QM description of water molecules in spherical regions around both the oxygen and the nitrogen atom of the solute. The accuracy of the models is benchmarked…
Input-to-State Stability of Lur’e Hyperbolic Distributed Complex-Valued Parameter Control Systems: LOI Approach
2013
Published version of an article in the journal: Mathematical Problems in Engineering. Also available from the publisher at: http://dx.doi.org/10.1155/2013/364057 Open access In this work, input-to-state stability of Lur'e hyperbolic distributed complex-valued parameter control systems has been addressed. Using comparison principle, delay-dependent sufficient conditions for the input-to-state stability in complex Hilbert spaces are established in terms of linear operator inequalities. Finally, numerical computation illustrates our result.