arXiv subjects

Izabela Szlufarska

Publications and source records attributed to Izabela Szlufarska.

51 records · Page 3Linked to original sources

arXiv2016

Green-Kubo relation for friction at liquid-solid interfaces

We have developed a Green-Kubo relation that enables accurate calculations of friction at solid-liquid interfaces directly from equilibrium molecular dynamics (MD) simulations and that provides a pathway to bypass the time-scale limitations of typical nonequilibrium MD simulations. The theory has been validated for a number of different interfaces and it is demonstrated that the liquid-solid slip is an intrinsic property of an interface. Because of the high numerical efficiency of our method, it can be used in the design of interfaces for applications in aqueous environments, such as nano- and microfluidics.

cond-mat.stat-mech↗

arXiv2016

Friction and slip at solid/liquid interface in vibrational systems

Molecular dynamics simulations have been performed to study frictional slip and its influence on energy dissipation and momentum transfer at atomically smooth solid/water interfaces. By modifying surface chemistry, we investigate the relationship between slip and the mechanical response of a vibrating solid for both hydrophilic and hydrophobic surfaces. We discover physical phenomena that emerge at high frequencies and that have significant contributions to energy dissipation. A new analytical model is developed to describe mechanical response of the resonators in this high frequency regime, which is relevant in such applications as MEMS-based biosensors. We find a linear relationship between the slip length and the ratio of the damping rate shift to resonant frequency shift, which provides a new way to obtain information about slip length from experiments.

physics.flu-dyn↗

arXiv2016

Comparison between Free and Immobilized Ion Effects on Hydrophobic Interactions: A Molecular Dynamics Study

Fundamental studies of the effect of specific ions on hydrophobic interactions are driven by the need to understand phenomena such as hydrophobically driven self-assembly or protein folding. Using beta-peptide-inspired nano-rods, we investigate the effects of both free ions (dissolved salts) and proximally immobilized ions on hydrophobic interactions. We find that the free ion effect is correlated with the water density fluctuation near a non-polar molecular surface, showing that such fluctuation can be an indicator of hydrophobic interactions in the case of solution additives. In the case of immobilized ion, our results demonstrate that hydrophobic interactions can be switched on and off by choosing different spatial arrangements of proximal ions on a nano-rod. For globally amphiphilic nano-rods, we find that the magnitude of the interaction can be further tuned using proximal ions with varying ionic sizes. In general, univalent proximal anions are found to weaken hydrophobic interactions. This is in contrast to the effect of free ions, which according to our simulations strengthen hydrophobic interactions. In addition, immobilized anions of increasing ionic size do not follow the same ordering (Hofmeister-like ranking) as free ions when it comes to their impact on hydrophobic interactions. The immobilized ion effect is not simply correlated with the water density fluctuation near the non-polar side of the amphiphilic nano-rod. We propose a molecular picture that explains the contrasting effects of immobilized versus free ions.

physics.chem-ph↗

arXiv2016

Effect of interfaces on the nearby Brownian motion

Near-boundary Brownian motion is a classic hydrodynamic problem of great importance in a variety of fields, from biophysics to micro-/nanofluidics. However, due to challenges in experimental measurements of near-boundary dynamics, the effect of interfaces on Brownian motion has remained elusive. Here, we report a computational study of this effect using microsecond-long large-scale molecular dynamics simulations and our newly developed Green-Kubo relation for friction at the liquid-solid interface. Our computer experiment unambiguously reveals that the t^(-3/2) long-time decay of the velocity autocorrelation function of a Brownian particle in bulk liquid is replaced by a t^(-5/2) decay near a boundary. We discover a general breakdown of traditional no-slip boundary condition at short time scales and we show that this breakdown has a profound impact on the near-boundary Brownian motion. Our results demonstrate the potential of Brownian-particle based micro-/nano-sonar to probe the local wettability of liquid-solid interfaces.

physics.flu-dyn↗

arXiv2016

Accelerated atomistic simulation study on the stability and mobility of carbon tri-interstitial cluster in cubic SiC

Using a combination of kinetic Activation Relaxation Technique with empirical potential and ab initio based climbing image nudged elastic band method, we perform an extensive search of the migration and rotation paths of the most stable carbon tri-interstitial cluster in cubic SiC. Our research reveals paths with the lowest energy barriers to migration, rotation, and dissociation of the most stable cluster. The kinetic properties of the most stable cluster, including its mobility, rotation behavior at different temperatures and stability against high temperature annealing, are discussed based on the calculated transition barriers. In addition to fundamental insights, our study provides a methodology for investigation of other extended defects in a technologically important material.

cond-mat.mtrl-sci↗

arXiv2016

Radiation-induced mobility of small defect clusters in covalent materials

Although defect clusters are detrimental to electronic and mechanical properties of semiconductor materials, annihilation of such clusters is limited by their lack of thermal mobility due to high migration barriers. Here, we find that small clusters in bulk SiC (a covalent material of importance for both electronic and nuclear applications) can become mobile at room temperature under the influence of electron radiation. So far, direct observation of radiation-induced diffusion of defect clusters in bulk materials has not been demonstrated yet. This finding was made possible by low angle annular dark field (LAADF) scanning transmission electron microscopy (STEM) combined with non-rigid registration technique to remove sample instability, which enables atomic resolution imaging of small migrating defect clusters. We show that the underlying mechanism of this athermal diffusion is ballistic collision between incoming electrons and cluster atoms. Our findings suggest that defect clusters may be mobile under certain irradiation conditions, changing current understanding of cluster annealing process in irradiated covalent materials.

cond-mat.mtrl-sci↗

arXiv2016

Ag diffusion in SiC high-energy grain boundaries: kinetic Monte Carlo study with first-principle calculations

The diffusion of silver (Ag) impurities in high energy grain boundaries (HEGBs) of cubic (3C) silicon carbide (SiC) is studied using an ab initio based kinetic Monte Carlo (kMC) model. This study assesses the hypothesis that the HEGB diffusion is responsible for Ag release in Tristructural-Isotropic fuel particles, and provides a specific example to increase understanding of impurity diffusion in highly disordered grain boundaries. The HEGB environment was modeled by an amorphous SiC. The structure and stability of Ag defects were calculated using density functional theory code. The defect energetics suggested that the fastest diffusion takes place via an interstitial mechanism in a-SiC. The formation energy of Ag interstitials and the kinetic resolved activation energies between them were well approximated with Gaussian distributions that were then sampled in the kMC. The diffusion of Ag was simulated with the effective medium model using kMC. At 1200-1600C, Ag in a HEGB is predicted to exhibit an Arrhenius type diffusion and with a diffusion prefactor and effective activation energy of (2.73+-1.09)*10-10 m2s-1 and 2.79+-0.18 eV, respectively. The comparison between HEGB results to other theoretical studies suggested not only that GB diffusion is predominant over bulk diffusion, but also that the HEGB is one of fastest grain boundary paths for Ag diffusion in SiC. The Ag diffusion coefficient in the HEGB shows a good agreement with ion-implantation measurements, but is 2-3 orders of magnitude lower than the diffusion coefficients extracted from integral release measurements. The discrepancy between GB diffusion and integral release measurements suggests that other contributions are responsible for the fast release of Ag in some experiments and we propose that these contributions may arise from radiation enhanced diffusion.

cond-mat.mtrl-sci↗

arXiv2002

Nuclear spin relaxation in integral and fractional quantum Hall systems

We report on the numerical study of the relaxation rates of nuclear spins coupled through the hyperfine interaction to a two dimensional electron gas (2DEG) at magnetic fields corresponding to both fractional and integral Landau level (LL) fillings nu. The Hamiltonians of up to 20 interacting electrons are diagonalized exactly in the spherical geometry, neglecting finite layer width, disorder, and LL mixing. The spectral functions tau^-1(E) describing response of the 2DEG to the reversal of an embedded localized spin are calculated. In a (locally) incompressible nu=1 or 1/3 state, the finite Coulomb energy of short spin waves, together with the small nuclear Zeeman energy, prevent nuclear spin relaxation even in the limit of vanishing electron Zeeman energy E_Z. However, we find that the nuclear spins can couple to the internal excitations of mobile finite-size skyrmions that appear in the 2DEG at sufficiently low E_Z and at nu slightly different from 1 or 1/3. The experimentally observed dependence of nuclear spin relaxation rate on E_Z and nu is qualitatively explained in terms of the occurrence of skyrmions and antiskyrmions of various topological charge.

cond-mat.mes-hall↗

arXiv2001

Reversed-Spin Quasiparticles in Fractional Quantum Hall Systems and Their Effect on Photoluminescence

The energy, interaction, and optical properties of reversed-spin quasielectrons (QE_R's) in fractional quantum Hall systems are studied. Based on the short range of the QE_R-QE_R repulsion, a partially unpolarized incompressible nu=4/11 state is postulated within Haldane hierarchy scheme. To describe photoluminescence, a reversed-spin fractionally charged exciton hQE_R (QE_R bound to a valence hole h) is predicted. In contrast to its spin-polarized analog, hQE_R is strongly bound and radiative.

cond-mat.mes-hall↗

arXiv2001

Energy, interaction, and photoluminescence of spin-reversed quasielectrons in fractional quantum Hall systems

The energy and photoluminescence spectra of a two-dimensional electron gas in the fractional quantum Hall regime are studied. The single-particle properties of reversed-spin quasielectrons (QE$_{\rm R}$'s) as well as the pseudopotentials of their interaction with one another and with Laughlin quasielectrons (QE's) and quasiholes (QH's) are calculated. Based on the short-range character of the QE$_{\rm R}$--QE$_{\rm R}$ and QE$_{\rm R}$--QE repulsion, the partially unpolarized incompressible states at the filling factors $ν={4\over11}$ and ${5\over13}$ are postulated within Haldane's hierarchy scheme. To describe photoluminescence, the family of bound $h($QE$_{\rm R})_n$ states of a valence hole $h$ and $n$ QE$_{\rm R}$'s are predicted in analogy to the found earlier fractionally charged excitons $h$QE$_n$. The binding energy and optical selection rules for both families are compared. The $h$QE$_{\rm R}$ is found radiative in contrast to the dark $h$QE, and the $h($QE$_{\rm R})_2$ is found non-radiative in contrast to the bright $h$QE$_2$.

cond-mat.mes-hall↗

arXiv2000

Electron-Hole Systems in Narrow Quantum Wells: Excitonic Complexes and Photoluminescence

The energy and photoluminescence (PL) spectra of a two-dimensional electron gas (2DEG) interacting with a valence-band hole are studied in the high-magnetic-field limit as a function of the filling factor nu and the separation $d$ between the electron and hole layers. For d smaller than the magnetic length lambda, the hole binds one or more electrons to form neutral (X) or charged (X-) excitons, and PL probes the lifetime and binding energies of these complexes rather than the original correlations of the 2DEG. The low-lying states can be understood in terms of Laughlin-type correlations among the constituent negatively charged Fermions (electrons and X-'s). For d large compared to lambda, the electron--hole interaction is not strong enough to bind a full electron, and fractionally charged excitons (bound states of the hole and one or more Laughlin quasielectrons) hQEn are formed. The PL selection rule associated with rotational invariance (conservation of L) is only weakly violated in the interacting plasma, and the position and oscillator strengths of PL lines can be predicted and compared with numerical calculations.

cond-mat.mes-hall↗

arXiv2000

Negatively Charged Excitons and Photoluminescence in Asymmetric Quantum Well

We study photoluminescence (PL) of charged excitons ($X^-$) in narrow asymmetric quantum wells in high magnetic fields B. The binding of all $X^-$ states strongly depends on the separation $δ$ of electron and hole layers. The most sensitive is the ``bright'' singlet, whose binding energy decreases quickly with increasing $δ$ even at relatively small B. As a result, the value of B at which the singlet--triplet crossing occurs in the $X^-$ spectrum also depends on $δ$ and decreases from 35 T in a symmetric 10 nm GaAs well to 16 T for $δ=0.5$ nm. Since the critical values of $δ$ at which different $X^-$ states unbind are surprisingly small compared to the well width, the observation of strongly bound $X^-$ states in an experimental PL spectrum implies virtually no layer displacement in the sample. This casts doubt on the interpretation of PL spectra of heterojunctions in terms of $X^-$ recombination.

cond-mat.mes-hall↗

arXiv1999

Two-Dimensional Electron-Hole Systems in a Strong Magnetic Field

Two-dimensional systems containing Ne electrons and Nh holes (Ne>Nh) strongly correlated through Coulomb interactions in the presence of a large magnetic field are studied by exact numerical diagonalization. Low lying states are found to contain neutral (X0) and negatively charged (X-) excitons and higher charged exciton complexes (Xk-, a bound state of k neutral excitons and an electron). Representing these states in terms of angular momenta and binding energies of the different exciton complexes, and the pseudopotentials describing their interactions with electrons and with one another, permits numerical studies of systems that are too large to investigate in terms of individual electrons and holes. Laughlin incompressible ground states of such a multi-component plasma are found. A generalized composite Fermion picture based on Laughlin type correlations is proposed. It is shown to correctly predict the lowest band of angular momentum multiplets for different charge configurations of the system for any value of the magnetic field.

cond-mat.mes-hall↗

arXiv1999

Composite Fermion Picture for Multi-Component Plasmas in 2D Electron-Hole Systems in a Strong Magnetic Field

Low lying states of a 2D electron-hole system contain electrons and one or more types of charged excitonic complexes. Binding energies and angular momenta of these excitonic ions, and the pseudopotentials describing their interactions with electrons and with one another are obtained from numerical studies of small systems. Incompressible fluid ground states of such multi-component plasmas are found in exact numerical diagonalizations. A generalized composite Fermion (CF) picture involving Chern--Simons charges and fluxes of different types is proposed and shown to predict the low lying states at any value of the magnetic field.

cond-mat.mes-hall↗

arXiv1999

Two-Dimensional Electron-Hole Systems in a Strong Magnetic Field: Composite Fermion Picture for Multi-Component Plasmas

Electron-hole systems on a Haldane sphere are studied by exact numerical diagonalization. Low lying states contain one or more types of bound charged excitonic complexes Xk-, interacting through appropriate pseudopotentials. Incompressible ground states of such multi-component plasmas are found. A generalized multi-component Laughlin wavefunction and composite Fermion picture are shown to predict the low lying states of an electron-hole gas at any value of the magnetic field.

cond-mat.mes-hall↗