Breaking the size limitation of nonadiabatic molecular dynamics in condensed matter systems with local descriptor machine learning.

Nonadiabatic molecular dynamics (NA-MD) is a powerful tool to model far-from-equilibrium processes, such as photochemical reactions and charge transport. NA-MD application to condensed phase has drawn tremendous attention recently for development of next-generation energy and optoelectronic materials. Studies of condensed matter allow one to employ efficient computational tools, such as density functional theory (DFT) and classical path approximation (CPA).

Diffusion in multicomponent granular mixtures.

We investigate diffusion in polydisperse granular media. We derive the mean-squared displacement of granular particles in a polydisperse granular gas in a homogeneous cooling state, containing an arbitrary amount of species of different sizes and masses. We investigate both models of constant and time-dependent restitution coefficients and obtain a universal law for the size dependence of the mean-squared displacement for steep size distributions.

Non-Fermi-Liquid Behavior of Superconducting SnH.

The chemical interaction of Sn with H by X-ray diffraction methods at pressures of 180-210 GPa is studied. A previously unknown tetrahydride SnH with a cubic structure (fcc) exhibiting superconducting properties below T  = 72 K is obtained; the formation of a high molecular C2/m-SnH superhydride and several lower hydrides, fcc SnH , and C2-Sn H , is also detected. The temperature dependence of critical current density J (T) in SnH yields the superconducting gap 2Δ(0) = 21.

Semi-Empirical Satellite-to-Ground Quantum Key Distribution Model for Realistic Receivers.

Satellite-based link analysis is valuable for efficient and secure quantum communication, despite seasonal limits and restrictions on transmission times. A semi-empirical quantum key distribution model for satellite-based systems was proposed that simplifies simulations of communication links. Unlike other theoretical models, our approach was based on the experimentally-determined atmospheric extinction coefficient typical for mid-latitude ground stations.

Neurointerface with oscillator motifs for inhibitory effect over antagonist muscles.

The effect of inhibitory management is usually underestimated in artificial control systems, using biological analogy. According to our hypothesis, the muscle hypertonus could be effectively compensated stimulation by bio-plausible patterns. We proposed an approach for the compensatory stimulation device as implementation of previously presented architecture of the neurointerface, where (1) the neuroport is implemented as a DAC and stimulator, (2) neuroterminal is used for neurosimulation of a set of oscillator motifs on one-board computer.

Ion-Induced Polysaccharide Gelation: Peculiarities of Alginate Egg-Box Association with Different Divalent Cations.

Structural aspects of polysaccharide hydrogels based on sodium alginate and divalent cations Ba, Ca, Sr, Cu, Zn, Ni and Mn was studied using data on hydrogel elemental composition and combinatorial analysis of the primary structure of alginate chains. It was shown that the elemental composition of hydrogels in the form of freezing dried microspheres gives information on the structure of junction zones in the polysaccharide hydrogel network, the degree of filling of egg-box cells by cations, the type and magnitude of the interaction of cations with alginate chains, the most preferred types of alginate egg-box cells for cation binding and the nature of alginate dimers binding in junction zones. It was ascertained that metal-alginate complexes have more complicated organization than was previously desired.

Rapid Multicomponent Alloy Solidification with Allowance for the Local Nonequilibrium and Cross-Diffusion Effects.

Motivated by the fast development of various additive manufacturing technologies, we consider a mathematical model of re-solidification of multicomponent metal alloys, which takes place after ultrashort (femtosecond) pulse laser melting of a metal surface. The re-solidification occurs under highly nonequilibrium conditions when solutes diffusion in the bulk liquid cannot be described by the classical diffusion equation of parabolic type (Fick law) but is governed by diffusion equation of hyperbolic type. In addition, the model takes into account diffusive interaction between different solutes (nonzero off-diagonal terms of the diffusion matrix).

Solvatochromic Sensitivity of BODIPY Probes: A New Tool for Selecting Fluorophores and Polarity Mapping.

This research work is devoted to collecting a high-quality dataset of BODIPYs in a series of 10-30 solvents. In total, 115 individual compounds in 71 solvents are represented by 1698 arrays of the spectral and photophysical properties of the fluorophore. Each dye for a series of solvents is characterized by a calculated value of solvatochromic sensitivity according to a semiempirical approach applied to a series of solvents.

Ultrasensitive Nanophotonic Random Spectrometer with Microfluidic Channels as a Sensor for Biological Applications.

Spectrometers are widely used tools in chemical and biological sensing, material analysis, and light source characterization. However, an important characteristic of traditional spectrometers for biomedical applications is stable operation. It can be achieved due to high fabrication control during the development and stabilization of temperature and polarization of optical radiation during measurements.

Polycrystalline PbTe:In Films on Amorphous Substrate: Structure and Physical Properties.

Polycrystalline PbTe:In films on a polyimide substrate were obtained and investigated. Their structural and transport properties in a wide range of temperatures (10-300 K) were studied. The unique feature of In impurity in PbTe is the stabilization of the Fermi level (pinning effect) that allowed for the preparation polycrystalline films with the same carrier concentration.

Supramolecular Structure and Mechanical Performance of κ-Carrageenan-Gelatin Gel.

In this work, by means of complex physicochemical methods the structural features of a composite κ-carrageenan-gelatin system were studied in comparison with initial protein gel. The correlation between the morphology of hydrogels and their mechanical properties was demonstrated through the example of changes in their rheological characteristics. The experiments carried out with PXRD, SAXS, AFM and rheology approaches gave new information on the structure and mechanical performance of κ-carrageenan-gelatin hydrogel.

κ-Carrageenan Hydrogel as a Matrix for Therapeutic Enzyme Immobilization.

During the last few decades, polysaccharide hydrogels attract more and more attention as therapeutic protein delivery systems due to their biocompatibility and the simplicity of the biodegradation of natural polymers. The protein retention by and release from the polysaccharide gel network is regulated by geometry and physical interactions of protein with the matrix. In the present work, we studied the molecular details of interactions between κ-carrageenan and three lipases, namely the lipases from , , and -which differ in their size and net charge-upon protein immobilization in microparticles of polysaccharide gel.

Effect of Magnetic Impurities on Superconductivity in LaH.

Polyhydrides are a novel class of superconducting materials with extremely high critical parameters, which is very promising for sensor applications. On the other hand, a complete experimental study of the best so far known superconductor, lanthanum superhydride LaH , encounters a serious complication because of the large upper critical magnetic field H (0), exceeding 120-160 T. It is found that partial replacement of La atoms by magnetic Nd atoms results in significant suppression of superconductivity in LaH : each at% of Nd causes a decrease in T by 10-11 K, helping to control the critical parameters of this compound.

Anomalous Josephson Effect of s-Wave Pairing States in Chiral Double Layers.

We consider s-wave pairing in a double layer of two chiral metals due to interlayer Coulomb interaction and study the Josephson effect near a domain wall, where the sign of the order parameter jumps. The domain wall creates two evanescent modes at the exceptional zero-energy point, whose superposition is associated with currents flowing in different directions in the two layers. Assuming a toroidal geometry, the effective Josephson current winds around the domain walls, whose direction is determined by the phase difference of the complex coefficients of the superimposed zero-energy modes.

Exact Analytical Solution for the Density Matrix of a Nonequilibrium Polariton Bose-Einstein Condensate.

In this Letter, we give an analytical quantum description of a nonequilibrium polariton Bose-Einstein condensate (BEC) based on the solution of the master equation for the full polariton density matrix in the limit of fast thermalization. We find the density matrix of a nonequilibrium BEC, that takes into account quantum correlations between all polariton states. We show that the formation of BEC is accompanied by the build-up of cross-correlations between the ground state and the excited states reaching their highest values at the condensation threshold.

Molecular Dynamics Insight into the Lipid II Recognition by Type A Lantibiotics: Nisin, Epidermin, and Gallidermin.

Lanthionine-containing peptides (lantibiotics) have been considered as pharmaceutical candidates for decades, although their clinical application has been restricted. Most lantibiotics kill bacteria targeting and segregating of the cell wall precursor-membrane-inserted lipid II molecule-in some cases accompanied by pores formation. Nisin-like lantibiotics specifically bind to pyrophosphate (PPi) moiety of lipid II with their structurally similar N-terminal thioether rings A and B.

Models of adsorption-induced deformation: ordered materials and beyond.

Adsorption-induced deformation is a change in geometrical dimensions of an adsorbent material caused by gas or liquid adsorption on its surface. This phenomenon is universal and sensitive to adsorbent properties, which makes its prediction a challenging task. However, the pure academic interest is complemented by its importance in a number of engineering applications with porous materials characterization among them.

Single-photon nonlinearity at room temperature.

The recent progress in nanotechnology and single-molecule spectroscopy paves the way for emergent cost-effective organic quantum optical technologies with potential applications in useful devices operating at ambient conditions. We harness a π-conjugated ladder-type polymer strongly coupled to a microcavity forming hybrid light-matter states, so-called exciton-polaritons, to create exciton-polariton condensates with quantum fluid properties. Obeying Bose statistics, exciton-polaritons exhibit an extreme nonlinearity when undergoing bosonic stimulation, which we have managed to trigger at the single-photon level, thereby providing an efficient way for all-optical ultrafast control over the macroscopic condensate wavefunction.

Coherence and Entanglement Dynamics in Training Variational Quantum Perceptron.

In quantum computation, what contributes supremacy of quantum computation? One of the candidates is known to be a quantum coherence because it is a resource used in the various quantum algorithms. We reveal that quantum coherence contributes to the training of variational quantum perceptron proposed by Y. Du et al.

Adsorption-induced deformation of mesoporous materials with corrugated cylindrical pores.

Mesoporous materials play an important role both in engineering applications and in fundamental research of confined fluids. Adsorption goes hand in hand with the deformation of the absorbent, which has positive and negative sides. It can cause sample aging or can be used in sensing technology.

[Determination of thermodynamic binding parameters and type of interaction between the А/Bangkok/1/1979 (Н3N2) influenza virus hemagglutinin and phosphatidylcholine liposome].

The study of interaction between surface viral proteins and model phospholipids is important for learning more details about the mechanisms of viral penetration into cells during infection. In this context, liposomes represent suitable systems for modeling a cell membrane. The binding of hemagglutinin (HA) of influenza virus with phosphatidylcholine liposomes was studied by equilibrium adsorption.

Brownian motion under noninstantaneous resetting in higher dimensions.

We consider Brownian motion under resetting in higher dimensions for the case when the return of the particle to the origin occurs at a constant speed. We investigate the behavior of the probability density function (PDF) and of the mean-squared displacement (MSD) in this process. We study two different resetting protocols: exponentially distributed time intervals between the resetting events (Poissonian resetting) and resetting at fixed time intervals (deterministic resetting).

Impregnation of Poly(methyl methacrylate) with Carbamazepine in Supercritical Carbon Dioxide: Molecular Dynamics Simulation.

Fully atomistic molecular dynamics simulations are employed to study impregnation of the poly(methyl methacrylate) (PMMA) matrix with carbamazepine (CBZ) in supercritical carbon dioxide. The simulation box consists of 108 macromolecules of the polymer sample with the polymerization degree of 100, 57 molecules of CBZ, and 242,522 CO molecules. The simulation is performed at 333 K and 20 MPa.

Resetting processes with noninstantaneous return.

We consider a random two-phase process which we call a reset-return one. The particle starts its motion at the origin. The first, displacement, phase corresponds to a stochastic motion of a particle and is finished at a resetting event.