Many-component Systems Research Articles

Magnesium-based electrolytes with ionic liquids chloride additives: Quantum chemical stationary point analysis

The application of magnesium in electrolytes may decrease rechargeable battery production and utilization costs and improve some aspects of their performance. Yet, the development of robust electrolyte technologies remains a technological challenge. The search for optimal chemical compositions to avoid the formation of passivation layers on the electrode and increase the electrochemical stabilities of the electrolytes are underway. We hereby report the computational investigation on the magnesium-based electrolyte magnesium triflate supplemented by two chloride-containing additives tetrabutylammonium chloride and 1-ethyl-3-methylimidazolium chloride. Dimethoxy ethane (DME) is used as a molecular cosolvent. By revealing all possible ion-ionic and ion-molecular coordination patterns, we characterize the structural properties of these many-component systems and link them to the recently reported experimental results. Furthermore, the computed binding and cohesion energies were correlated to the transport properties of the electrolytes. We unveiled that the performances of both 1-ethyl-3-methylimidazolium chloride and tetrabutylammonium chloride additives were similar in all respects. However, 1-ethyl-3-methylimidazolium may be preferred because of its smaller size favoring lower shear viscosity. DME extensively participates in the coordination of Mg2+ by competing with chloride and triflate. The nucleophilic oxygen atoms of the anions and solvent molecules dominate the low-energy magnesium solvation patterns. The presence of the chloride anion in the first solvation shell of magnesium routinely corresponds to the highest thermodynamic stabilities of all investigated electrolyte solutions. The reported results foster the understanding of the magnesium-based ion-molecular systems. They are addressed to the researchers of electrolyte solutions and electrostatic coupling.

Giant four-fold magnetic anisotropy in nanotwinned NiMnGa epitaxial films

A giant four-fold magnetic anisotropy (with an anisotropy field up to 4 kOe) was observed in the twinned NiMnGa epitaxial film. Its appearance is explained in terms of moderate coupling between twin variants having strong uniaxial magnetocrystalline anisotropies directed orthogonally when the intertwin exchange field is comparable with the anisotropy field. This finding paves the way to increase the order of magnetic anisotropy in a many-component system while keeping the value of the anisotropy field by tuning the intercomponent exchange strength and can be extended to exchange-coupled multilayers and arrays of nanoelements.

Advanced image-free analysis of the nano-organization of chromatin and other biomolecules by Single Molecule Localization Microscopy (SMLM)

The cell as a system of many components, governed by the laws of physics and chemistry drives molecular functions having an impact on the spatial organization of these systems and vice versa. Since the relationship between structure and function is an almost universal rule not only in biology, appropriate methods are required to parameterize the relationship between the structure and function of biomolecules and their networks, the mechanisms of the processes in which they are involved, and the mechanisms of regulation of these processes. Single molecule localization microscopy (SMLM), which we focus on here, offers a significant advantage for the quantitative parametrization of molecular organization: it provides matrices of coordinates of fluorescently labeled biomolecules that can be directly subjected to advanced mathematical analytical procedures without the need for laborious and sometimes misleading image processing. Here, we propose mathematical tools for comprehensive quantitative computer data analysis of SMLM point patterns that include Ripley distance frequency analysis, persistent homology analysis, persistent ‘imaging’, principal component analysis and co-localization analysis. The application of these methods is explained using artificial datasets simulating different, potentially possible and interpretatively important situations. Illustrative analyses of real complex biological SMLM data are presented to emphasize the applicability of the proposed algorithms. This manuscript demonstrated the extraction of features and parameters quantifying the influence of chromatin (re)organization on genome function, offering a novel approach to study chromatin architecture at the nanoscale. However, the ability to adapt the proposed algorithms to analyze essentially any molecular organizations, e.g., membrane receptors or protein trafficking in the cytosol, offers broad flexibility of use.

Theoretical background to substantiation of the parameters of mixer for protein, mineral and vitamin additives

One way to improve the mixing efficiency of protein-mineral-vitamin additives for cattle diets is to fluidize the material. The aim of the study is to define theoretical dependences between the speed and energy characteristics of the formation of a fluidized bed on the physical and mechanical properties of mixing substances and on structural and kinematic parameters of the mixer. The research was carried out in 2021. A coefficient of structural and mechanical resistance of the disperse many-component system was introduced to clarify the characteristics of additives mixing in the fluidization mode. The obtained equations described the particle velocity and the energy consumption for the particle flow in a fluidized bed influenced by a blade mixer. Next step was to reveal the effect of the layer porosity and the mixer blade angle on the particle velocity in the mixture. The velocity loss equation was solved as a graph for the value of 5 m/s at the blade edge. The variation in the layer porosity had a significant effect on considered parameter. The greatest velocity loss exceeded 4.5 m/s observed at the smallest porosity of 0.14 and the biggest blade angle of 75º. The smallest loss was below 0.5 m/s at the largest porosity of 0.34 and the smallest blade angle of 15º. Thus, the decrease in the particle velocity by 10 to 90 % was observed in the considered coordinates.

Alloy thermodynamics via the Multi-cell Monte Carlo (MC)2 method

From the Bronze Age to the Iron Age to the modern era, alloys have been closely tied to human civilization. Alloy design is still one of the most active fields of materials research to respond to the ever-changing needs of the modern global society. At the heart of designing new alloys, is the knowledge of phase equilibria and the underlying thermodynamics. Most of the modern alloys have more than two or three components, but the phase diagrams for multicomponent systems either do not exist or are partially explored. Here, we discuss how a computational approach can help fill this knowledge gap. We present a review of our Monte-Carlo-based method which allows, for the first time, the direct simulation of coexisting phases in many-component crystalline systems. It is universally applicable across materials classes and enables a wide range of applications.

A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations.

By explicitly including fractionally ionic contributions to the polarizability of a many-component system, we are able to significantly improve on previous atom-wise many-body van der Waals approaches with essentially no extra numerical cost. For nonionic systems, our method is comparable in accuracy to existing approaches. However, it offers substantial improvements in ionic solids, e.g., producing better polarizabilities by over 65% in some cases. It has particular benefits for two-dimensional transition metal dichalcogenides and interactions of H2 with modified coronenes, ionic systems of nanotechnological interest. It thus offers an efficient improvement on existing approaches, valid for a wide range of systems.

Derivation of model kinetic equation

A new form of the model collision operator is derived. One-component and many-component systems are considered. The collision operator proposed takes properly into account the relaxation of the first 13 hydrodynamic moments. A technique for construction of the model collision integral based on a known expression for the linearized model operator is proposed. It is shown that, within our model, the model collision operator does not contain the complicated exponential, common for ellipsoidal statistical models. Boltzmann's H-theorem is proved for our model.

Dissipative solitons of self-induced transparency

A theory of dispersive soliton of the self-induced transparency in a medium consisting of atoms or semiconductor quantum dots of two types is considered. A two-component medium is modeled by a set of two-level atoms of two types embedded into a conductive host material. These types of atoms correspond to passive atoms (attenuator atoms) and active atoms (amplifier atoms) with inverse population of the energetic levels. The complete solution is given of the Maxwell\char21{}Bloch equations for ensembles of two-type atoms with different parameters and different initial conditions by inverse scattering transform. The solutions of the Maxwell\char21{}Bloch equations for many-component atomic systems by inverse scattering transform are also discussed. The influence of the difference between dipole moments of atoms, the longitudinal and transverse relaxation times, pumping, and conductivity on the soliton is taken into account by means of perturbation theory. The memory effects are described in terms of generalized non-Markovian optical Bloch equations. The condition of a balance between the energy supplied and lost is obtained.

Exciton Gas versus Electron Hole Liquid in the Double Quantum Wells

ABSTRACTThe many-body correlation effects in the spatially separated electron and hole layers in the coupled quantum wells (CQW) are investigated. A special case of the many-component electron-hole system is considered, ν>>1 being the number of the components. Keeping the main diagrams in the parameter 1/ν allows us to justify the selection of the RPA diagrams. The ground state of the system is found to be the electron-hole liquid with the energy smaller than the dense exciton gas phase. The possible connection is discussed between the results obtained and the experiments in which the inhomogeneous state in the CQW is found.

A multigrid method for N-component nucleation

A multigrid algorithm has been developed enabling more efficient solution of the cluster size distribution for N-component nucleation from the Becker-Döring equations. The theoretical derivation is valid for an arbitrary number of condensing components, making the simulation of many-component nucleating systems feasible. A steady state ternary nucleation problem is defined to demonstrate its efficiency. The results are used as a validation for existing nucleation theories. The non-steady state ternary problem provides useful insight into the initial stages of the nucleation process. We observe that for the ideal mixture the main nucleation flux bypasses the saddle point.

Dynamic Monte Carlo simulation in mixtures

The dynamic Monte Carlo technique is a widely used simulation tool but the parameters of the calculation have to be tuned to reflect the same dynamics as the corresponding molecular dynamics simulation. As the direct calibration of the dynamic Monte Carlo with molecular dynamics is a laborious task, we propose a new method that allows the standard dynamic Monte Carlo to realize the correct time proportionality in many-component systems without the need of corresponding molecular dynamics calculation. The method has been tested in various systems and the dynamic Monte Carlo results obtained by the proposed method were found to be in good agreement with the results of the control molecular dynamics simulations.

Structure of deviations from optimality in biological systems

Optimization theory has been used to analyze evolutionary adaptation. This theory has explained many features of biological systems, from the genetic code to animal behavior. However, these systems show important deviations from optimality. Typically, these deviations are large in some particular components of the system, whereas others seem to be almost optimal. Deviations from optimality may be due to many factors in evolution, including stochastic effects and finite time, that may not allow the system to reach the ideal optimum. However, we still expect the system to have a higher probability of reaching a state with a higher value of the proposed indirect measure of fitness. In systems of many components, this implies that the largest deviations are expected in those components with less impact on the indirect measure of fitness. Here, we show that this simple probabilistic rule explains deviations from optimality in two very different biological systems. In Caenorhabditis elegans, this rule successfully explains the experimental deviations of the position of neurons from the configuration of minimal wiring cost. In Escherichia coli, the probabilistic rule correctly obtains the structure of the experimental deviations of metabolic fluxes from the configuration that maximizes biomass production. This approach is proposed to explain or predict more data than optimization theory while using no extra parameters. Thus, it can also be used to find and refine hypotheses about which constraints have shaped biological structures in evolution.

On the model kinetic description of plasma and a Boltzmann gas of hard spheres

A new form of the collision operator for a Boltzmann gas of hard spheres and Coulombplasma is proposed. One-component and many-component systems are considered. Theproposed collision operator properly takes into account the relaxation of the first 13hydrodynamic moments. Besides this, it accounts for the non-diagonal componentcontribution in the quadratic approximation in the expansion of the linearized collisionoperator with respect to the complete system of Hermite polynomials. It is shown thatfor a system of charged particles with the Coulomb interaction potential, thesecontributions are essential and lead to Spitzer corrections to the transport coefficients. Anexpression for the intensity of the Langevin source in the kinetic equation is obtainedin the same approximation. A new form of the model collision operator for aBoltzmann gas of hard spheres is proposed. For a many-component system we havereconstructed a non-linear model collision integral by using the linearized collisionintegral found. Unlike previous ones, it does not contain complicated exponentialdependence and avoids coefficient ambiguity in the many-component collision integral.

Refinement and standardization of synthetic biological parts and devices

The ability to quickly and reliably engineer many-component systems from libraries of standard interchangeable parts is one hallmark of modern technologies. Whether the apparent complexity of living systems will permit biological engineers to develop similar capabilities is a pressing research question. We propose to adapt existing frameworks for describing engineered devices to biological objects in order to (i) direct the refinement and use of biological 'parts' and 'devices', (ii) support research on enabling reliable composition of standard biological parts and (iii) facilitate the development of abstraction hierarchies that simplify biological engineering. We use the resulting framework to describe one engineered biological device, a genetically encoded cell-cell communication receiver named BBa_F2620. The description of the receiver is summarized via a 'datasheet' similar to those widely used in engineering. The process of refinement and characterization leading to the BBa_F2620 datasheet may serve as a starting template for producing many standardized genetically encoded objects.

Knowledge structures for communications in human-computer systems: general automata-based

Preface. 1. Introduction. 1.1 Considerations for Establishing Knowledge Structures for Computers. 1.2 Knowledge About Automata as a Subset of World Knowledge. 1.2.1 General Automata. 1.2.2 Extracting and Storing the Meanings of Sentences. 1.2.3 Associating Knowledge. 1.2.4 Establishing Conclusions and Inferences. Exercises. 2. A General Automaton. 2.1 Formal Analysis for a General Automaton. 2.1.1 General Analysis. 2.1.2 Graph Model. 2.1.3 Select Properties of the Graph Model. 2.2 An Application of the Disciplines to the Modeling of Natural Automata. 2.2.1 A Case Study. 2.2.2 Required State Changes. 2.2.3 Algorithm for Determining Required State Changes. Exercises. 3. A General Automaton: Detailed Analysis. 3.1 Distinguishable Receptors and Effectors. 3.2 Nonhomogeneous Environments. 3.3 Transformation Response Components. 3.4 Nonshared Environments Interpreted as Distinguishable. 3.4.1 Model for Performance in Both Shared and Nonshared Environments. 3.4.2 Model for Performance in Shared Environments. Exercises. 4. Processing of Knowledge About Automata. 4.1 Formulation of a Language Information Theory. 4.1.1 Class 1 Sentence. 4.1.2 Class 2 Sentence. 4.1.3 Class 3 Sentence. 4.1.4 Class 4 Sentence. 4.1.5 Class 5 Sentence. 4.1.6 Class 6 Sentence. 4.1.7 Class 7 Sentence. 4.2 Extracting and Storing the Meaning of Sentences by Computer. 4.2.1 Description of an Algorithm. 4.3 Knowledge Association. 4.3.1 Association by Combining Graphs Through Common Points. 4.3.2 Associations by Combining Graph (n + 1)-Tuples. 4.3.3 Computer Methods for Association of Knowledge. 4.4 Deductive Processes. 4.4.1 Deductive Processes Related to Association Through Common Points. 4.4.2 Deductive Processes Related to Association by Combining Graph Tuples. 4.4.3 Deductive Processes with Aristotelian Form A as a Premise. 4.5 Inferences. 4.5.1 Inferences Related to a Single Graph Tuple of Associated Knowledge. 4.5.2 Inferences Related to More than One Graph Tuple of Associated Knowledge. Exercises. 5. A General System of Interactive Automata. 5.1 Formal Analysis for a General System of Interactive Automata. 5.1.1 General Analysis. 5.1.2 Microsystem Model. 5.1.3 Macrosystem Model. 5.2 Example Applications. 5.2.1 A Two-Component System. 5.2.2 A System of Many Components. Exercises. 6. Processing of Knowledge About Systems of Automata. 6.1 A General System of Interactive Automata: Detailed Analysis. 6.1.1 The Microsystem Model. 6.1.2 The Macrosystem Model. 6.2 Knowledge Structures for Sentences Describing Systems of Interactive Automata. Exercises. 7. Changing Expressions of Knowledge for Communication from One Form and Style to Another. 7.1 Introduction. 7.2 Sets and Relations. 7.3 Establishing Open Expressions and Open Sentences. 7.4 Selecting Subsets of Open Expressions. 7.5 Applying the Results of the Above Analysis. 7.6 Summary and Conclusions. Exercises. 8. Electronic Security Through Pseudo Languages. 8.1 Introduction. 8.2 Defi nitions, Sets, and Relations. 8.3 Analysis for E-Security Through Pseudo Languages. 8.3.1 A Basic E-Security System. 8.3.2 A Two-Step Encryption System. 8.3.3 E-Signing. 8.4 Summary and Conclusions. Exercises. Appendix A: Analysis for an Effective Operation of a General Automaton. A.1 Introduction. A.2 Recursive Methods. A.3 Effective Operation Analysis. Exercises. Appendix B: Analysis for an Effective Operation of a General System of Interactive Automata. B.1 Introduction. B.2 Microsystem Graphs. B.3 Macrosystem Graphs. B.4 Example. Exercises. References. Index.

Design of a fully thermally coupled distillation column for hexane process using a semi-rigorous model

An industrial scale hexane process is designed for the implementation of a fully thermally coupled dis- tillation column (FTCDC). A semi-rigorous material balance and Peng-Robinson equilibrium relation are utilized in the structural design. The operational design is conducted with a commercial design program, the HYSYS. The design outcome of the structural design indicates it to be compar able with the practical system of a conventional two-column arrangement in field operation, which shows the effectivene ss of the design procedure implemented here. The procedure is good for the system of many components found from actual field applications. In addition, an investigation of the energy requirement of the FTCDC and a conventional system shows that an energy saving of 34.1% is available with the FTCDC.

Possible mechanism of atmospheric vortices development under condensation of water vapor in dense cloud systems

A new mechanism of the hydrodynamic vortex formation in the open many-component and multi-phased systems with possible phase transitions is proposed. We consider the nonstationary solutions of the hydrodynamic equations for a vortex in the incompressible viscous medium with a “bulk sink” of the substance and with unbounded inflow of substance from the exterior medium. These viscousless solutions describe the exponential or explosive hydrodynamic instability of the “rigid body” rotation of the vortex core. The vortex instability is considered as a possible mechanism of initiation and development of powerful atmospheric vortices, tornadoes and typhoons, in the process of formation of dense cloudy systems, when the intense condensation of moist air plays the role of a “bulk sink” of the substance.

New perspectives through brackish water ecology

According to conventional wisdom, the brackish water ecology of the Baltic, like all ecology, is a secondary science. That is, the phenomena it considers can be decomposed into series of more elementary events acting under a sequence of laws that culminates either in the netherworld of quantum physics or in the realm of the cosmological. Ecology, however, is not a derivative science; it is fundamental in its own right. The Baltic ecosystem, for example, is a complex system of many-components. Using combinatorics one may argue that most of the whole-system configurations which ecologists encounter comprise unique and original events that elude treatment via the conventional Baconian approach. Chaos does not reign, however, because there exist among the populations of the ecosystem self-reinforcing mutualistic loops that exert a form of selection upon their constituent members quite different from the `natural selection' of evolutionary theory. This feedback gives rise to what Karl Popper described as `propensities' that serve in contingent systems in lieu of conventional forces to maintain the coherence of the ecosystem. The ensuing autonomous `ecodynamics' can be quantified using information theory, resulting in measures that can be used to compare the status of the Baltic ecosystem with those of similar bodies of water, such as Chesapeake Bay.

Field-Theoretic Computer Simulation Methods for Polymers and Complex Fluids

We review a class of new computer simulation methods for polymeric fluids and other soft condensed matter systems that are based on an underlying field-theoretic description. These methods, while still in an early stage of development, show considerable promise for studying the equilibrium properties of many-component systems capable of intricate self-assembly, such as solutions and blends containing block and graft copolymers. Field-theoretic simulation methods also provide a great deal of flexibility in model building and coarse graining, and appear to be particularly well suited to treat systems with soft, long-range interactions, such as polyelectrolytes. We attempt to connect various related theoretical approaches, such as self-consistent field theory and dynamic density functional theory, within a common framework.

Investigation of transfer coefficients for many-component dense systems of neutral and charged hard spheres

In present work a calculation of transfer coefficients for many-component dense gases for charged and non-charged hard spheres is carried out using the Enskog-Landau kinetic equation which takes into account realistic particle sizes.