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Niels Grønbech-Jensen

Publications and source records attributed to Niels Grønbech-Jensen.

At least 37 records · Page 2Linked to original sources

Switching Current Distributions in Josephson Junctions at Very Low Temperatures

Swept bias experiments carried out on Josephson junctions yield the distributions of the probabilities of early switching from the zero voltage state. Kramers' theory of thermally activated escape from a one-dimensional potential is well known to fall short of explaining such experiments when the junctions are at millikelvin temperatures. We propose a simple revision of the theory which is shown to yield extremely good agreement with experimental data.

cond-mat.supr-con↗

Elasticity and mechanical instability of charged lipid bilayers in ionic solutions

We use coarse-grained Monte Carlo simulations to study the elastic properties of charged membranes in solutions of monovalent and pentavalent counterions. The simulation results of the two cases reveal trends opposite to each other. The bending rigidity and projected area increase with the membrane charge density for monovalent counterions, while they decrease for the pentavalent ions. These observations can be related to the counterion screening of the lipid charges. While the monovalent counterions only weakly screen the Coulomb interactions, which implies a repulsive Coulomb system, the multivalent counterions condense on the membrane and, through spatial charge correlations, make the effective interactions due the charged lipids attractive. The differences in the elastic properties of the charged membranes in monovalent and multivalent counterion solutions are reflected in the mechanisms leading to their mechanical instability at high charge densities. In the former case, the membranes develop pores to relieve the electrostatic tensile stresses, while in the latter case, the membrane exhibit large wavelength bending instability.

cond-mat.soft↗

Fluctuation-dissipation relation for systems with spatially varying friction

When a particle diffuses in a medium with spatially dependent friction coefficient $α(r)$ at constant temperature $T$, it drifts toward the low friction end of the system even in the absence of any real physical force $f$. This phenomenon, which has been previously studied in the context of non-inertial Brownian dynamics, is termed "spurious drift", although the drift is real and stems from an inertial effect taking place at the short temporal scales. Here, we study the diffusion of particles in inhomogeneous media within the framework of the inertial Langevin equation. We demonstrate that the quantity which characterizes the dynamics with non-uniform $α(r)$ is not the displacement of the particle $Δr=r-r^0$ (where $r^0$ is the initial position), but rather $ΔA(r)=A(r)-A(r^0)$, where $A(r)$ is the primitive function of $α(r)$. We derive expressions relating the mean and variance of $ΔA$ to $f$, $T$, and the duration of the dynamics $Δt$. For a constant friction coefficient $α(r)=α$, these expressions reduce to the well known forms of the force-drift and fluctuation-dissipation relations. We introduce a very accurate method for Langevin dynamics simulations in systems with spatially varying $α(r)$, and use the method to validate the newly derived expressions.

cond-mat.stat-mech↗

Langevin dynamics in inhomogeneous media: Re-examining the Itô-Stratonovich Dilemma

The diffusive dynamics of a particle in a medium with space-dependent friction coefficient is studied within the framework of the inertial Langevin equation. In this description, the ambiguous interpretation of the stochastic integral, known as the Itô-Stratonovich dilemma, is avoided since all interpretations converge to the same solution in the limit of small time steps. We use a newly developed method for Langevin simulations to measure the probability distribution of a particle diffusing in a flat potential. Our results reveal that both the Itô and Stratonovich interpretations converge very slowly to the uniform equilibrium distribution for vanishing time step sizes. Three other conventions exhibit significantly improved accuracy: (i) the "isothermal" (Hänggi) convention, (ii) the Stratonovich convention corrected by a drift term, and (iii) a new convention employing two different effective friction coefficients representing two different averages of the friction function during the time step. We argue that the most physically accurate dynamical description is provided by the third convention, in which the particle experiences a drift originating from the dissipation instead of the fluctuation term. This feature is directly related to the fact that the drift is a result of an inertial effect that cannot be well understood in the Brownian, overdamped limit of the Langevin equation.

cond-mat.stat-mech↗

Application of the G-JF Discrete-Time Thermostat for Fast and Accurate Molecular Simulations

A new Langevin-Verlet thermostat that preserves the fluctuation-dissipation relationship for discrete time steps, is applied to molecular modeling and tested against several popular suites (AMBER, GROMACS, LAMMPS) using a small molecule as an example that can be easily simulated by all three packages. Contrary to existing methods, the new thermostat exhibits no detectable changes in the sampling statistics as the time step is varied in the entire numerical stability range. The simple form of the method, which we express in the three common forms (Velocity-Explicit, Stormer-Verlet, and Leap-Frog), allows for easy implementation within existing molecular simulation packages to achieve faster and more accurate results with no cost in either computing time or programming complexity.

cond-mat.mtrl-sci↗

A simple and effective Verlet-type algorithm for simulating Langevin dynamics

We present a revision to the well known Stormer-Verlet algorithm for simulating second order differential equations. The revision addresses the inclusion of linear friction with associated stochastic noise, and we analytically demonstrate that the new algorithm correctly reproduces diffusive behavior of a particle in a flat potential. For a harmonic oscillator, our algorithm provides the exact Boltzmann distribution for any value of damping, frequency, and time step for both underdamped and over damped behavior within the usual the stability limit of the Verlet algorithm. Given the structure and simplicity of the method we conclude this approach can trivially be adapted for contemporary applications, including molecular dynamics with extensions such as molecular constraints.

cond-mat.stat-mech↗

Breakdown of the classical description of a local system

We provide a straightforward demonstration of a fundamental difference between classical and quantum mechanics for a single local system; namely the absence of a joint probability distribution of the position $x$ and momentum $p$. Elaborating on a recently reported criterion by Bednorz and Belzig [Phys. Rev. A {\bf 83}, 52113] we derive a simple criterion that must be fulfilled for any joint probability distribution in classical physics. We demonstrate the violation of this criterion using homodyne measurement of a single photon state, thus proving a straightforward signature of the breakdown of a classical description of the underlying state. Most importantly, the criterion used does not rely on quantum mechanics and can thus be used to demonstrate non-classicality of systems not immediately apparent to exhibit quantum behavior. The criterion is directly applicable any system described by the continuous canonical variables x and p, such as a mechanical or an electrical oscillator and a collective spin of a large ensemble.

quant-ph↗

A classical statistical model for distributions of escape events in swept-bias Josephson junctions

We have developed a model for experiments in which the bias current applied to a Josephson junction is slowly increased from zero until the junction switches from its superconducting zero-voltage state, and the bias value at which this occurs is recorded. Repetition of such measurements yields experimentally determined probability distributions for the bias current at the moment of escape. Our model provides an explanation for available data on the temperature dependence of these escape peaks. When applied microwaves are included we observe an additional peak in the escape distributions and demonstrate that this peak matches experimental observations. The results suggest that experimentally observed switching distributions, with and without applied microwaves, can be understood within classical mechanics and may not exhibit phenomena that demand an exclusively quantum mechanical interpretation.

cond-mat.stat-mech↗

Molecular simulation analysis of structural variations in lipoplexes

We use a coarse-grained molecular model to study the self-assembly process of complexes of cationic and neutral lipids with DNA molecules ("lipoplexes") - a promising nonviral carrier of DNA for gene therapy. We identify the resulting structures through direct visualization of the molecular arrangements and through calculations of the corresponding scattering plots. The latter approach provides a means for comparison with published data from X-ray scattering experiments. Consistent with experimental results, we find that upon increasing the stiffness of the lipid material, the system tends to form lamellar structures. Two characteristic distances can be extracted from the scattering plots of lamellar complexes - the lamellar (interlayer) spacing and the DNA-spacing within each layer. We find a remarkable agreement between the computed values of these two quantities and the experimental data [J. O. Rädler, I. Koltover, T. Salditt and C. R. Safinya, Science Vol. 275, 810 (1997)] over the entire range of mole fractions of charged lipids (CLs) studied experimentally. A visual inspection of the simulated systems reveals that, for very high fractions of CLs, disordered structures consisting of DNA molecules bound to small membrane fragments are spontaneously formed. The diffraction plots of these non-lamellar disordered complexes appear very similar to that of the lamellar structure, which makes the interpretation of the X-ray data ambiguous. The loss of lamellar order may be the origin of the observed increase in the efficiency of lipoplexes as gene delivery vectors at high charge densities.

cond-mat.soft↗

Interatomic potentials for mixed oxide (MOX) nuclear fuels

We extend our recently developed interatomic potentials for UO_{2} to the mixed oxide fuel system (U,Pu,Np)O_{2}. We do so by fitting against an extensive database of ab initio results as well as to experimental measurements. The applicability of these interactions to a variety of mixed environments beyond the fitting domain is also assessed. The employed formalism makes these potentials applicable across all interatomic distances without the need for any ambiguous splining to the well-established short-range Ziegler-Biersack-Littmark universal pair potential. We therefore expect these to be reliable potentials for carrying out damage simulations (and Molecular Dynamics simulations in general) in nuclear fuels of varying compositions for all relevant atomic collision energies.

cond-mat.mtrl-sci↗

Critical velocities for deflagration and detonation triggered by voids in a REBO high explosive

The effects of circular voids on the shock sensitivity of a two-dimensional model high explosive crystal are considered. We simulate a piston impact using molecular dynamics simulations with a Reactive Empirical Bond Order (REBO) model potential for a sub-micron, sub-ns exothermic reaction in a diatomic molecular solid. The probability of initiating chemical reactions is found to rise more suddenly with increasing piston velocity for larger voids that collapse more deterministically. A void with radius as small as 10 nm reduces the minimum initiating velocity by a factor of 4.

cond-mat.mtrl-sci↗

Simulation of ion track ranges in uranium oxide

Direct comparisons between statistically sound simulations of ion-tracks and published experimental measurements of range densities of iodine implants in uranium dioxide have been made with implant energies in the range of 100-800 keV. Our simulations are conducted with REED-MD (Rare Event Enhanced Domain-following Molecular Dynamics) in order to account for the materials structure in both single crystalline and polycrystalline experimental samples. We find near-perfect agreement between REED-MD results and experiments for polycrystalline target materials.

cond-mat.mtrl-sci↗

On the Classical Model for Microwave Induced Escape from a Josephson Washboard Potential

We revisit the interpretation of earlier low temperature experiments on Josephson junctions under the influence of applied microwaves. It was claimed that these experiments unambiguously established a quantum phenomenology with discrete levels in shallow wells of the washboard potential, and macroscopic quantum tunneling. We here apply the previously developed classical theory to a direct comparison with the original experimental observations, and we show that the experimental data can be accurately represented classically. Thus, our analysis questions the necessity of the earlier quantum mechanical interpretation.

cond-mat.supr-con↗

Ab Initio Construction of Interatomic Potentials for Uranium Dioxide Across all Interatomic Distances

We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy collisions. A rigorous method to objectively determine the shape of an interatomic potential over all length scales is introduced by building upon a charged-ion generalization of the well-known Ziegler-Biersack-Littmark universal potential that provides the short- and long-range limiting behavior of the potential. At intermediate ranges the potential is smoothly adjusted by fitting to ab initio data. Our formalism provides a complete description of the interatomic potentials that can be used at any energy scale, and thus, eliminates the inherent ambiguity of splining different potentials generated to study different kinds of atomic materials behavior. We exemplify the method by developing rigid-ion potentials for uranium dioxide interactions under conditions ranging from thermodynamic equilibrium to very high atomic energy collisions relevant for fission events.

cond-mat.mtrl-sci↗

Is state tomography an unambiguous test of quantum entanglement?

We provide an alternative interpretation of recently published experimental results that were represented as demonstrating entanglement between two macroscopic quantum Josephson oscillators. We model the experimental system using the well-established classical equivalent circuit of a resistively and capacitively shunted junction. Simulation results are used to generate the corresponding density matrix, which is strikingly similar to the previously published matrix that has been declared to be an unambiguous demonstration of quantum entanglement. Since our data are generated by a classical model, we therefore submit that state tomography cannot be used to determine absolutely whether or not quantum entanglement has taken place. Analytical arguments are given for why the classical analysis provides an adequate explanation of the experimental results.

cond-mat.supr-con↗

A Classical Analysis of Capacitively Coupled Superconducting Qubits

An electrical circuit consisting of two capacitively coupled inductive loops, each interrupted by a Josephson junction, is analyzed through the classical RSCJ model. The same circuit has recently been studied experimentally and the results were used to demonstrate quantum mechanical entanglement in the system by observing the correlated states of the two inductive loops after initial microwave perturbations. Our classical analysis shows that the observed phenomenon exists entirely within the classical RSCJ model, and we provide a detailed intuitive description of the transient dynamics responsible for the observations.

cond-mat.supr-con↗

Investigation of resonant and transient phenomena in Josephson junction flux qubits

We present an analytical and computational study of resonances and transient responses in a classical Josephson junction system. A theoretical basis for resonances in a superconducting loop with three junctions is presented, outlining both the direct relationship between the dynamics of single- and multi-junction systems, and the direct relationships between observations of the classical counterparts to Rabi oscillations, Ramsey fringes, and spin echo oscillations in this class of systems. We show simulations data along with analytical analyses of the classical model, and the results are related to previously reported experiments conducted on three junction loops. We further investigate the effect of off-resonant microwave perturbations to, e.g., the Rabi-type response of the Josephson system, and we relate this response back to the nonlinear and multi-valued resonance behavior previously reported for a single Josephson junction. The close relationships between single and multi-junction behavior demonstrates the underlying dynamical mechanism for a whole class of classical counterparts to expected quantum mechanical observations in a variety of systems; namely the resonant and transient behavior of a particle in an anharmonic potential well with subsequent escape.

cond-mat.supr-con↗

High Q Cavity Induced Fluxon Bunching in Inductively Coupled Josephson Junctions

We consider fluxon dynamics in a stack of inductively coupled long Josephson junctions connected capacitively to a common resonant cavity at one of the boundaries. We study, through theoretical and numerical analysis, the possibility for the cavity to induce a transition from the energetically favored state of spatially separated shuttling fluxons in the different junctions to a high velocity, high energy state of identical fluxon modes.

cond-mat.supr-con↗