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L-DOPA modulates the kinetics but not the thermodynamic equilibrium of TTA+ amphiphiles forming lyotropic nematic liquid crystals†
(Royal Society of Chemistry, 2020)
Lyotropic liquid crystals (LLCs) are mixtures of amphiphile molecules usually studied as mimetic of biological membrane. The equilibrium dynamics of tetradecyltrimethyl ammonium cation (TTA(+)) molecules forming nematic ...
Atomistic simulation of single crystal copper nanowires under tensile stress: Influence of silver impurities in the emission of dislocations
(2014)
The transition from elastic to plastic behaviour in single crystal copper nanowires under uniaxial tensile stress at different concentrations of silver (0.0-0.5 at.% Ag) and at different temperatures (0.1, 100, and 300 K) ...
Molecular dynamics simulation of nanoindentation in cr, al layers and al/cr bilayers, using a hard spherical nanoindenter
(Universidad Nacional de Colombia Sede Medellín, 2014-08-25)
Three-dimensional molecular dynamics (MD) simulations of a nanoindentation technique using the hard sphere method for Cr (bcc) and Al (fcc) thin films and (Cr/Al)n (n=1,2) systems were carried out. For the model implementation, ...
Confinement effects in irradiation of nanocrystalline diamond
(Elsevier, 2015)
Swift heavy ion irradiation does not generate amorphous tracks in diamond, contrary to what happens in graphite or in diamond-like carbon. Since nanocrystalline diamond is of interest for several technological applications ...
Free energy perturbation simulations of cation binding to valinomycin
(Kluwer Academic Publishers, 1992)
Experimental values of the free energies of cation binding to the cyclic depsipeptide molecule, valinomycin, obtained from Pedersen-type salt extraction measurements, provide data against which it is possible to test the ...
Insights of asphaltene aggregation mechanism from molecular dynamics simulation
(Universidad Nacional de Colombia (Sede Medellín). Facultad de Minas., 2015-01-01)
Asphaltene aggregation process was studied using molecular dynamics techniques. Four different structures were used. The first three molecules have a continental structure, with condensed aromatic cores, while the forth ...
Thermal stability of hollow porous gold nanoparticles: A molecular dynamics study
(American Chemical Society, 2020)
Hollow nanoparticle structures play a major role in
nanotechnology and nanoscience since their surface to volume
ratio is significantly larger than that of filled ones. While porous
hollow nanoparticles offer a significant ...
Intrinsically Disordered Regions of the DNABinding Domain of Human FoxP1 Facilitate Domain Swapping
(Elsevier, 2020)
Forkhead box P (FoxP) proteins are unique transcription factors that spatiotemporally regulate gene expression by
tethering two chromosome loci together via functional domain-swapped dimers formed through their ...
Hydrogen bonds and asymmetrical heat diffusion in alpha-helices. A computational analysis
(Elsevier, 2015)
In this work, we report the heat rectifying capability of a-helices. Using molecular dynamics simulations we show an increased thermal diffusivity in the C-Terminal to N-Terminal direction of propagation. The origin of ...
Behavior of the SDS/1-butanol and SDS/2-butanol mixtures at the water/n-octane interface through molecular dynamics simulations
(2019)
Interfacial properties of water/SDS+1-butanol/n-octane and water/SDS+2-butanol/n-octane systems have been determined using MD simulations with the aim of studying the molecular interactions between alcohols and SDS when ...