arXiv subjects

T. Ala-Nissila

Publications and source records attributed to T. Ala-Nissila.

At least 37 records · Page 2Linked to original sources

arXiv2016

Long wavelength properties of phase field crystal models with second order dynamics

The phase field crystal (PFC) approach extends the notion of phase field models by describing the topology of the microscopic structure of a crystalline material. One of the consequences is that local variation of the interatomic distance creates an elastic excitation. The dynamics of these excitations poses a challenge: pure diffusive dynamics cannot describe relaxation of elastic stresses that happen through phonon emission. To this end, several different models with fast dynamics have been proposed. In this article we use the amplitude expansion of the PFC model to compare the recently proposed hydrodynamic PFC amplitude model with two simpler models with fast dynamics. We compare these different models analytically and numerically. The results suggest that in order to have proper relaxation of elastic excitations, the full hydrodynamical description of the PFC amplitudes is required.

cond-mat.mtrl-sci↗

arXiv2015

Consistent Hydrodynamics for Phase Field Crystals

We use the amplitude expansion in the phase field crystal framework to formulate an approach where the fields describing the microscopic structure of the material are coupled to a hydrodynamic velocity field. The model is shown to reduce to the well known macroscopic theories in appropriate limits, including compressible Navier-Stokes and wave equations. Moreover, we show that the dynamics proposed allows for long wavelength phonon modes and demonstrate the theory numerically showing that the elastic excitations in the system are relaxed through phonon emission.

cond-mat.stat-mech↗

arXiv2015

Electrostatic energy barriers from dielectric membranes upon approach of translocating DNA molecules

We probe the electrostatic cost associated with the approach phase of DNA translocation events. Within an analytical theory at the Debye-Huckel level, we calculate the electrostatic free energy of a rigid DNA molecule interacting with a dielectric membrane. For carbon or silicon based low permittivity neutral membranes, the DNA molecule experiences a repulsive energy barrier between 10 kBT and 100 kBT. In the case of engineered membranes with high dielectric permittivity, the membrane surface attracts the DNA with an energy of the same magnitude. Both the repulsive and attractive interactions result from image-charge effects and their magnitude survive even for the thinnest graphene-based membranes of size d~6 A. For weakly charged membranes, the electrostatic free energy is always attractive at large separation distances but switches to repulsive close to the membrane surface. We also characterise the polymer length dependence of the interaction energy. For specific values of the membrane charge density, low permittivity membranes repel short polymers but attract long polymers. Our results can be used to control the strong electrostatic free energy of DNA-membrane interactions prior to translocation events by chemical engineering of the relevant system parameters.

cond-mat.soft↗

arXiv2015

On-chip Maxwell's demon as an information-powered refrigerator

We present an experimental realization of an autonomous Maxwell's Demon, which extracts microscopic information from a System and reduces its entropy by applying feedback. It is based on two capacitively coupled single electron devices, both integrated on the same electronic circuit. This setup allows a detailed analysis of the thermodynamics of both the Demon and the System as well as their mutual information exchange. The operation of the Demon is directly observed as a temperature drop in the System. We also observe a simultaneous temperature rise in the Demon arising from the thermodynamic cost of generating the mutual information.

cond-mat.mes-hall↗

arXiv2015

Quantum Treatment for Bose-Einstein Condensation in Non-Equilibrium Systems

We develop an approach based on stochastic quantum trajectories for an incoherently pumped system of interacting bosons relaxing their energy in a thermal reservoir. Our approach enables the study of the versatile coherence properties of the system. We apply the model to exciton polaritons in a semiconductor microcavity. Our results demonstrate the onset of macroscopic occupation in the lowest-energy mode accompanied by the establishment of both temporal and spatial coherence. We show that temporal coherence exhibits a transition from a thermal to coherent statistics and the spatial coherence reveals off-diagonal long-range order.

cond-mat.quant-gas↗

arXiv2015

Fluctuations of work in nearly adiabatically driven open quantum systems

We extend the quantum jump method to nearly adiabatically driven open quantum systems in a way that allows for an accurate account of the external driving in the system-environment interaction. Using this framework, we construct the corresponding trajectory-dependent work performed on the system and derive the integral fluctuation theorem and the Jarzynski equality for nearly adiabatic driving. We show that such identities hold as long as the stochastic dynamics and work variable are consistently defined. We numerically study the emerging work statistics for a two-level quantum system and find that the conventional diabatic approximation is unable to capture some prominent features arising from driving such as the continuity of the probability density of work. Our results reveal the necessity of using accurate expressions for the drive-dressed heat exchange in future experiments probing jump time distributions.

quant-ph↗

arXiv2015

Ionic current inversion in pressure-driven polymer translocation through nanopores

We predict streaming current inversion with multivalent counterions in hydrodynamically driven polymer translocation events from a correlation-corrected charge transport theory including charge fluctuations around mean-field electrostatics. In the presence of multivalent counterions, electrostatic many-body effects result in the reversal of the DNA charge. The attraction of anions to the charge-inverted DNA molecule reverses the sign of the ionic current through the pore. Our theory allows for a comprehensive understanding of the complex features of the resulting streaming currents. The underlying mechanism is an efficient way to detect DNA charge reversal in pressure-driven translocation experiments with multivalent cations.

cond-mat.soft↗

arXiv2014

Moments of work in the two-point measurement protocol for a driven open quantum system

We study the distribution of work induced by the two-point measurement protocol for a driven open quantum system. We first derive a general form for the generating function of work for the total system, bearing in mind that the Hamiltonian does not necessarily commute with its time derivative. Using this result we then study the first few moments of work by using the master equation of the reduced system, invoking approximations similar to the ones made in the microscopic derivation of the reduced density matrix. Our results show that, already in the third moment of work, correction terms appear that involve commutators between the Hamiltonian and its time derivative. To demonstrate the importance of these terms, we consider a sinusoidally, weakly driven and weakly coupled open two-level quantum system, and indeed find that already in the third moment of work the correction terms are significant. We also compare our results to those obtained with the quantum jump method and find a good agreement.

quant-ph↗

arXiv2014

Electrostatic correlations on the ionic selectivity of cylindrical membrane nanopores

We characterize the role of electrostatic fluctuations on the charge selectivity of cylindrical nanopores confining electrolyte mixtures. To this end, we develop an extended one-loop theory that can account for correlation effects induced by the surface charge, nanoconfinement of the electrolyte, and interfacial polarization charges associated with the low permittivity membrane. We validate the quantitative accuracy of the theory by comparisons with previously obtained Monte-Carlo simulation data from the literature, and scrutinize in detail the underlying forces driving the ionic selectivity of the nanopore. In the biologically relevant case of electrolytes with divalent cations such as CaCl2 in negatively charged nanopores, electrostatic correlations associated with the dense counterion layer in the channel result in an increase of the pore coion density with the surface charge. This peculiarity analogous to the charge inversion phenomenon remains intact for dielectrically inhomogeneous pores, which indicates that the effect should be observable in nanofiltration membranes or DNA-blocked nanopores characterized by a low membrane permittivity. Our results show that a quantitatively accurate consideration of correlation effects is necessary to determine the ionic selectivity of nanopores in the presence of electrolytes with multivalent counterions.

cond-mat.soft↗

arXiv2013

Phase-field-crystal models and mechanical equilibrium

Phase field crystal (PFC) models constitute a field theoretical approach to solidification, melting and related phenomena at atomic length and diffusive time scales. One of the advantages of these models is that they naturally contain elastic excitations associated with strain in crystalline bodies. However, instabilities that are diffusively driven towards equilibrium are often orders of magnitude slower than the dynamics of the elastic excitations, and are thus not included in the standard PFC model dynamics. We derive a method to isolate the time evolution of the elastic excitations from the diffusive dynamics in the PFC approach and set up a two-stage process, in which elastic excitations are equilibrated separately. This ensures mechanical equilibrium at all times. We show concrete examples demonstrating the necessity of the separation of the elastic and diffusive time scales. In the small deformation limit this approach is shown to agree with the theory of linear elasticity.

cond-mat.mtrl-sci↗

arXiv2013

Distribution of Entropy Production in a Single-Electron Box

Recently, the fundamental laws of thermodynamics have been reconsidered for small systems. The discovery of the fluctuation relations has spurred theoretical and experimental studies on thermodynamics of systems with few degrees of freedom. The concept of entropy production has been extended to the microscopic level by considering stochastic trajectories of a system coupled to a heat bath. However, the experimental observation of the microscopic entropy production remains elusive. We measure distributions of the microscopic entropy production in a single-electron box consisting of two islands with a tunnel junction. The islands are coupled to separate heat baths at different temperatures, maintaining a steady thermal non-equilibrium. As Jarzynski equality between work and free energy is not applicable in this case, the entropy production becomes the relevant parameter. We verify experimentally that the integral and detailed fluctuation relations are satisfied. Furthermore, the coarse-grained entropy production from trajectories of electronic transitions is related to the bare entropy production by a universal formula. Our results reveal the fundamental roles of irreversible entropy production in non-equilibrium small systems.

cond-mat.stat-mech↗

arXiv2012

Multiscale modeling of submonolayer growth for Fe/Mo(110)

We use a multiscale approach to study a lattice-gas model of submonolayer growth of Fe/Mo(110) by Molecular Beam Epitaxy. To begin with, we construct a two-dimensional lattice-gas model of the Fe/Mo(110) system based on first-principles calculations of the monomer diffusion barrier and adatom-adatom interactions. The model is investigated by equilibrium Monte Carlo (MC) simulations to compute the diffusion coefficients of Fe islands of different sizes. These quantities are then used as input to the coarse-grained Kinetic Rate Equation (KRE) approach, which provides time evolution of the island size distributions for a system undergoing diffusion driven aggregation within the 2D submonolayer regime. We calculate these distributions at temperatures T=500 K and 1000 K using the KRE method. We also employ direct kinetic MC simulations of our model to study island growth at T=500 K, and find good agreement with the KRE results, which validates our multi-scale approach.

cond-mat.mtrl-sci↗

arXiv2012

Dissipated work and fluctuation relations for non-equilibrium single-electron transitions

We discuss a simple but experimentally realistic model system, a single-electron box (SEB), where common fluctuation relations can be tested for driven electronic transitions. We show analytically that when the electron system on the SEB island is overheated by the control parameter (gate voltage) drive, the common fluctuation relation (Jarzynski equality) is only approximately valid due to dissipated heat even when the system starts at thermal equilibrium and returns to it after the drive has been stopped. However, an integral fluctuation relation based on total entropy production works also in this situation. We perform extensive Monte Carlo simulations of single-electron transitions in the SEB setup and find good agreement with the theoretical predictions.

cond-mat.mes-hall↗

arXiv2012

Excluded volume effects in macromolecular forces and ion-interface interactions

A charged Yukawa liquid confined in a slit nanopore is studied in order to understand excluded volume effects in the interaction force between the pore walls. A previously developed self-consistent scheme (S. Buyukdagli el al., J. Stat. Mech. P05033 (2011)) and a new simpler variational procedure that self-consistently couple image forces, surface charge induced electric field and pore modified core interactions are used to this aim. For neutral pores, it is shown that with increasing pore size, the theory predicts a transition of the interplate pressure from an attractive to a strongly repulsive regime associated with an ionic packing state, an effect observed in previous Monte Carlo simulations for hard core charges. The role of the range of core interactions in the ionic rejection and interplate pressure is thoroughly analyzed. We show that the physics of the system can be split into two screening regimes. The ionic packing effect takes place in the regime of moderately screened core interactions characterized with the bare screening parameter of the Yukawa potential b<3/lB, where lB is the Bjerrum length. In the second regime of strongly screened core interactions b>3/lB, solvation forces associated with these interactions positively contribute to the ionic rejection driven by electrostatic forces and enhance the magnitude of the attractive pressure. The pronounced dependence of the interplate pressure and ionic partition coefficients on the magnitude and the range of core interactions indicates excluded volume effects as an important ion specificity and a non-negligible ingredient for the stability of macromolecules in electrolyte solutions.

cond-mat.soft↗

arXiv2011

Glassy phases and driven response of the phase-field-crystal model with random pinning

We study the structural correlations and the nonlinear response to a driving force of a two-dimensional phase-field-crystal model with random pinning. The model provides an effective continuous description of lattice systems in the presence of disordered external pinning centers, allowing for both elastic and plastic deformations. We find that the phase-field crystal with disorder assumes an amorphous glassy ground state, with only short-ranged positional and orientational correlations even in the limit of weak disorder. Under increasing driving force, the pinned amorphous-glass phase evolves into a moving plastic-flow phase and then finally a moving smectic phase. The transverse response of the moving smectic phase shows a vanishing transverse critical force for increasing system sizes.

cond-mat.stat-mech↗

arXiv2011

Ion size effects at ionic exclusion from dielectric interfaces and slit nanopores

A previously developed field-theoretic model [R.D. Coalson et al., J. Chem. Phys. 102, 4584 (1995)] that treats core collisions and Coulomb interactions on the same footing is investigated in order to understand ion size effects on the partition of neutral and charged particles at planar interfaces and the ionic selectivity of slit nanopores. We introduce a variational scheme that can go beyond the mean-field (MF) regime and couple in a consistent way pore modified core interactions, steric effects, electrostatic solvation and image-charge forces, and surface charge induced electrostatic potential. We show that in the dilute limit, the MF and the variational theories agree well with MC simulation results, in contrast to a recent RPA method. The partition of charged Yukawa particles at a neutral dielectric interface (e.g air-water or protein-water interface) is investigated. It is shown that as a result of the competition between core collisions that push the ions towards the surface, and repulsive solvation and image forces that exclude them from the interface, a concentration peak of finite size ions sets in close to the dielectric interface. We also characterize the role played by the ion size on the ionic selectivity of neutral slit nanopores. We show that the complex interplay between electrostatic forces, excluded volume effects induced by core collisions and steric effects leads to an unexpected reversal in the ionic selectivity of the pore with varying pore size: while large pores exhibits a higher conductivity for large ions, narrow pores exclude large ions more efficiently than small ones.

cond-mat.soft↗

arXiv2010

Eighth-order phase-field-crystal model for two-dimensional crystallization

We present a derivation of the recently proposed eighth order phase field crystal model [Jaatinen et al., Phys. Rev. E 80, 031602 (2009)] for the crystallization of a solid from an undercooled melt. The model is used to study the planar growth of a two dimensional hexagonal crystal, and the results are compared against similar results from dynamical density functional theory of Marconi and Tarazona, as well as other phase field crystal models. We find that among the phase field crystal models studied, the eighth order fitting scheme gives results in good agreement with the density functional theory for both static and dynamic properties, suggesting it is an accurate and computationally efficient approximation to the density functional theory.

cond-mat.mtrl-sci↗

arXiv2010

Phase Field Crystal Study of Symmetric Tilt Grain Boundaries of Iron

We apply the phase field crystal model to study the structure and energy of symmetric tilt grain boundaries of bcc iron in 3D. The parameters for the model are obtained by using a recently developed eight-order fitting scheme [A. Jaatinen et al., Phys. Rev. B 80, 031602 (2009)]. The grain boundary free energies we obtain from the model are in good agreement with previous results from molecular dynamics simulations and experiments.

cond-mat.mtrl-sci↗