Nonequilibrium processes from Generalised Langevin Equations: realistic nanoscale systems connected to two thermal baths

We extend the Generalised Langevin Equation (GLE) method [Phys. Rev. B 89, 134303 (2014)] to model a central classical region connected to two realistic thermal baths at two different temperatures. In such nonequilibrium conditions a heat flow is established, via the central system, in between the two baths. The GLE-2B (GLE two baths) scheme permits us to have a realistic description of both the dissipative central system and its surrounding baths. Following the original GLE approach, the extended Langevin dynamics scheme is modified to take into account two sets of auxiliary degrees of freedom corresponding to the mapping of the vibrational properties of each bath. These auxiliary variables are then used to solve the non-Markovian dissipative dynamics of the central region. The resulting algorithm is used to study a model of a short Al nanowire connected to two baths. The results of the simulations using the GLE-2B approach are compared to the results of other simulations that were carried out using standard thermostatting approaches (based on Markovian Langevin and Nose-Hoover thermostats). We concentrate on the steady state regime and study the establishment of a local temperature profile within the system. The conditions for obtaining a flat profile or a temperature gradient are examined in detail, in agreement with earlier studies. The results show that the GLE-2B approach is able to treat, within a single scheme, two widely different thermal transport regimes, i.e. ballistic systems, with no temperature gradient, and diffusive systems with a temperature gradient.Comment: present version accepted for publication in Phys. Rev. B (Apr 2016

Purification of Curcumin from Ternary Extract-Similar Mixtures of Curcuminoids in a Single Crystallization Step

Crystallization-based separation of curcumin from ternary mixtures of curcuminoids having compositions comparable to commercial extracts was studied experimentally. Based on solubility and supersolubility data of both, pure curcumin and curcumin in presence of the two major impurities demethoxycurcumin (DMC) and bis(demethoxy)curcumin (BDMC), seeded cooling crystallization procedures were derived using acetone, acetonitrile and 50/50 (wt/wt) mixtures of acetone/2-propanol and acetone/acetonitrile as solvents. Starting from initial curcumin contents of 67–75% in the curcuminoid mixtures single step crystallization processes provided crystalline curcumin free of BDMC at residual DMC contents of 0.6–9.9%. Curcumin at highest purity of 99.4% was obtained from a 50/50 (wt/wt) acetone/2-propanol solution in a single crystallization step. It is demonstrated that the total product yield can be significantly enhanced via addition of water, 2-propanol and acetonitrile as anti-solvents at the end of a cooling crystallization process

The Survival of Microorganisms in Space. Further Rocket and Balloon Borne Exposure Experiments

Rocket and balloon borne exposure experiments on survival of microorganisms in space environmen

On the Cholesky Decomposition for electron propagator methods: General aspects and application on C60

To treat the electronic structure of large molecules by electron propagator methods we developed a parallel computer program called P-RICD$\Sigma$. The program exploits the sparsity of the two-electron integral matrix by using Cholesky decomposition techniques. The advantage of these techniques is that the error introduced is controlled only by one parameter which can be chosen as small as needed. We verify the tolerance of electron propagator methods to the Cholesky decomposition threshold and demonstrate the power of the P-RICD$\Sigma$ program for a representative example (C60). All decomposition schemes addressed in the literature are investigated. Even with moderate thresholds the maximal error encountered in the calculated electron affinities and ionization potentials amount to a few meV only, and the error becomes negligible for small thresholds.Comment: 30 pages, 6 figures submitted to J.Chem. Phy

Nonequilibrium Generalised Langevin Equation for the calculation of heat transport properties in model 1D atomic chains coupled to two 3D thermal baths

We use a Generalised Langevin Equation (GLE) scheme to study the thermal transport of low dimensional systems. In this approach, the central classical region is connected to two realistic thermal baths kept at two different temperatures [H. Ness et al., Phys. Rev. B {\bf 93}, 174303 (2016)]. We consider model Al systems, i.e. one-dimensional atomic chains connected to three-dimensional baths. The thermal transport properties are studied as a function of the chain length $N$ and the temperature difference $\Delta T$ between the baths. We calculate the transport properties both in the linear response regime and in the non-linear regime. Two different laws are obtained for the linear conductance versus the length of the chains. For large temperatures ($T \gtrsim 500$ K) and temperature differences ($\Delta T \gtrsim 500$ K), the chains, with $N > 18$ atoms, present a diffusive transport regime with the presence of a temperature gradient across the system. For lower temperatures($T \lesssim 500$ K) and temperature differences ($\Delta T \lesssim 400$ K), a regime similar to the ballistic regime is observed. Such a ballistic-like regime is also obtained for shorter chains ($N \le 15$). Our detailed analysis suggests that the behaviour at higher temperatures and temperature differences is mainly due to anharmonic effects within the long chains.Comment: Accepted for publication in J. Chem. Phy

On interacting fermions and bosons with definite total momentum

Any {\it exact} eigenstate with a definite momentum of a many-body Hamiltonian can be written as an integral over a {\it symmetry-broken} function $\Phi$. For two particles, we solve the problem {\it exactly} for all energy levels and any inter-particle interaction. Especially for the ground-state, $\Phi$ is given by the simple Hartree-Fock/Hartree ansatz for fermions/bosons. Implications for several and many particles as well as a numerical example are provided

The prediction of future from the past: an old problem from a modern perspective

The idea of predicting the future from the knowledge of the past is quite natural when dealing with systems whose equations of motion are not known. Such a long-standing issue is revisited in the light of modern ergodic theory of dynamical systems and becomes particularly interesting from a pedagogical perspective due to its close link with Poincar\'e's recurrence. Using such a connection, a very general result of ergodic theory - Kac's lemma - can be used to establish the intrinsic limitations to the possibility of predicting the future from the past. In spite of a naive expectation, predictability results to be hindered rather by the effective number of degrees of freedom of a system than by the presence of chaos. If the effective number of degrees of freedom becomes large enough, regardless the regular or chaotic nature of the system, predictions turn out to be practically impossible. The discussion of these issues is illustrated with the help of the numerical study of simple models.Comment: 9 pages, 4 figure

Ricci Collineations of the Bianchi Type II, VIII, and IX Space-times

Ricci and contracted Ricci collineations of the Bianchi type II, VIII, and IX space-times, associated with the vector fields of the form (i) one component of $\xi^a(x^b)$ is different from zero and (ii) two components of $\xi^a(x^b)$ are different from zero, for $a,b=1,2,3,4$, are presented. In subcase (i.b), which is $\xi^a= (0,\xi^2(x^a),0,0)$, some known solutions are found, and in subcase (i.d), which is $\xi^a =(0,0,0,\xi^4(x^a))$, choosing $S(t)=const.\times R(t)$, the Bianchi type II, VIII, and IX space-times is reduced to the Robertson-Walker metric.Comment: 12 Pages, LaTeX, 1 Table, no figure

Reduction of Guided Acoustic Wave Brillouin Scattering in Photonic Crystal Fibers

Guided Acoustic Wave Brillouin Scattering (GAWBS) generates phase and polarization noise of light propagating in glass fibers. This excess noise affects the performance of various experiments operating at the quantum noise limit. We experimentally demonstrate the reduction of GAWBS noise in a photonic crystal fiber in a broad frequency range using cavity sound dynamics. We compare the noise spectrum to the one of a standard fiber and observe a 10-fold noise reduction in the frequency range up to 200 MHz. Based on our measurement results as well as on numerical simulations we establish a model for the reduction of GAWBS noise in photonic crystal fibers.Comment: 4 pages, 7 figures; added numerical simulations, added reference

Off-resonance field enhancement by spherical nanoshells

We study light scattering by spherical nanoshells consistent of metal/dielectric composites. We consider two geometries of metallic nanoshell with dielectric core, and dielectric coated metallic nanoparticle. We demonstrate that for both geometries the local field enhancement takes place out of resonance regions ("dark states"), which, nevertheless, can be understood in terms of the Fano resonance. At optimal conditions the light is stronger enhanced inside the dielectric material. By using nonlinear dielectric materials it will lead to a variety nonlinear phenomena applicable for photonics applications