105 research outputs found
A consistent description of kinetics and hydrodynamics of systems of interacting particles by means of the nonequilibrium statistical operator method
A statistical approach to a self-consistent description of kinetic and
hydrodynamic processes in systems of interacting particles is formulated on the
basis of the nonequilibrium statistical operator method by D.N.Zubarev. It is
shown how to obtain the kinetic equation of the revised Enskog theory for a
hard sphere model, the kinetic equations for multistep potentials of
interaction and the Enskog-Landau kinetic equation for a system of charged hard
spheres. The BBGKY hierarchy is analyzed on the basis of modified group
expansions. Generalized transport equations are obtained in view of a
self-consistent description of kinetics and hydrodynamics. Time correlation
functions, spectra of collective excitations and generalized transport
coefficients are investigated in the case of weakly nonequilibrium systems of
interacting particles.Comment: 64 LaTeX2e pages, 1 figure, special sty-files, additional font
Recommended from our members
Effects of Process Variables and Size Scale on Solidification Microstructure in Laser-Based Solid Freeform Fabrication of Ti-6Al-4V
Mechanical Engineerin
Site-site memory equation approach in study of density/pressure dependence of translational diffusion coefficient and rotational relaxation time of polar molecular solutions: acetonitrile in water, methanol in water, and methanol in acetonitrile
We present results of theoretical study and numerical calculation of the
dynamics of molecular liquids based on combination of the memory equation
formalism and the reference interaction site model - RISM. Memory equations for
the site-site intermediate scattering functions are studied in the
mode-coupling approximation for the first order memory kernels, while
equilibrium properties such as site-site static structure factors are deduced
from RISM. The results include the temperature-density(pressure) dependence of
translational diffusion coefficients D and orientational relaxation times t for
acetonitrile in water, methanol in water and methanol in acetonitrile, all in
the limit of infinite dilution. Calculations are performed over the range of
temperatures and densities employing the SPC/E model for water and optimized
site-site potentials for acetonitrile and methanol. The theory is able to
reproduce qualitatively all main features of temperature and density
dependences of D and t observed in real and computer experiments. In
particular, anomalous behavior, i.e. the increase in mobility with density, is
observed for D and t of methanol in water, while acetonitrile in water and
methanol in acetonitrile do not show deviations from the ordinary behavior. The
variety exhibited by the different solute-solvent systems in the density
dependence of the mobility is interpreted in terms of the two competing origins
of friction, which interplay with each other as density increases: the
collisional and dielectric frictions which, respectively, increase and decrease
with increasing density.Comment: 13 pages, 8 eps-figures, 3 tables, RevTeX4-forma
Digital Model-Based Engineering: Expectations, Prerequisites, and Challenges of Infusion
Digital model-based engineering (DMbE) is the use of digital artifacts, digital environments, and digital tools in the performance of engineering functions. DMbE is intended to allow an organization to progress from documentation-based engineering methods to digital methods that may provide greater flexibility, agility, and efficiency. The term 'DMbE' was developed as part of an effort by the Model-Based Systems Engineering (MBSE) Infusion Task team to identify what government organizations might expect in the course of moving to or infusing MBSE into their organizations. The Task team was established by the Interagency Working Group on Engineering Complex Systems, an informal collaboration among government systems engineering organizations. This Technical Memorandum (TM) discusses the work of the MBSE Infusion Task team to date. The Task team identified prerequisites, expectations, initial challenges, and recommendations for areas of study to pursue, as well as examples of efforts already in progress. The team identified the following five expectations associated with DMbE infusion, discussed further in this TM: (1) Informed decision making through increased transparency, and greater insight. (2) Enhanced communication. (3) Increased understanding for greater flexibility/adaptability in design. (4) Increased confidence that the capability will perform as expected. (5) Increased efficiency. The team identified the following seven challenges an organization might encounter when looking to infuse DMbE: (1) Assessing value added to the organization. Not all DMbE practices will be applicable to every situation in every organization, and not all implementations will have positive results. (2) Overcoming organizational and cultural hurdles. (3) Adopting contractual practices and technical data management. (4) Redefining configuration management. The DMbE environment changes the range of configuration information to be managed to include performance and design models, database objects, as well as more traditional book-form objects and formats. (5) Developing information technology (IT) infrastructure. Approaches to implementing critical, enabling IT infrastructure capabilities must be flexible, reconfigurable, and updatable. (6) Ensuring security of the single source of truth (7) Potential overreliance on quantitative data over qualitative data. Executable/ computational models and simulations generally incorporate and generate quantitative vice qualitative data. The Task team also developed several recommendations for government, academia, and industry, as discussed in this TM. The Task team recommends continuing beyond this initial work to further develop the means of implementing DMbE and to look for opportunities to collaborate and share best practices
Statistical-mechanical theory of ultrasonic absorption in molecular liquids
We present results of theoretical description of ultrasonic phenomena in
molecular liquids. In particular, we are interested in the development of
microscopical, i.e., statistical-mechanical framework capable to explain the
long living puzzle of the excess ultrasonic absorption in liquids. Typically,
ultrasonic wave in a liquid can be generated by applying the periodically
alternating external pressure with the angular frequency that corresponds to
the ultrasound. If the perturbation introduced by such process is weak - its
statistical-mechanical treatment can be done with the use of the linear
response theory. We treat the liquid as a system of interacting sites, so that
all the response/aftereffect functions as well as the energy dissipation and
generalized (wave-vector and frequency dependent) ultrasonic absorption
coefficient are obtained in terms of familiar site-site static and time
correlation functions such as static structure factors or intermediate
scattering functions. To express the site-site intermediate scattering
functions we refer to the site-site memory equations in the mode-coupling
approximation for the first-order memory kernels, while equilibrium properties
such as site-site static structure factors, direct and total correlation
functions are deduced from the integral equation theory of molecular liquids
known as RISM or one of its generalizations. All the formalism is phrased in a
general manner, hence the obtained results are expected to work for arbitrary
type of molecular liquid including simple, ionic, polar, and non-polar liquids.Comment: 14 pages, 1 eps-figure, RevTeX4-forma
Borrelia burgdorferi EbfC defines a newly-identified, widespread family of bacterial DNA-binding proteins
The Lyme disease spirochete, Borrelia burgdorferi, encodes a novel type of DNA-binding protein named EbfC. Orthologs of EbfC are encoded by a wide range of bacterial species, so characterization of the borrelial protein has implications that span the eubacterial kingdom. The present work defines the DNA sequence required for high-affinity binding by EbfC to be the 4 bp broken palindrome GTnAC, where ānā can be any nucleotide. Two high-affinity EbfC-binding sites are located immediately 5ā² of B. burgdorferi erp transcriptional promoters, and binding of EbfC was found to alter the conformation of erp promoter DNA. Consensus EbfC-binding sites are abundantly distributed throughout the B. burgdorferi genome, occurring approximately once every 1 kb. These and other features of EbfC suggest that this small protein and its orthologs may represent a distinctive type of bacterial nucleoid-associated protein. EbfC was shown to bind DNA as a homodimer, and site-directed mutagenesis studies indicated that EbfC and its orthologs appear to bind DNA via a novel Ī±-helical ātweezerā-like structure
In vitro initial attachment of HIV-1 integrase to viral ends: control of the DNA specific interaction by the oligomerization state
HIV-1 integrase (IN) oligomerization and DNA recognition are crucial steps for the subsequent events of the integration reaction. Recent advances described the involvement of stable intermediary complexes including dimers and tetramers in the in vitro integration processes, but the initial attachment events and IN positioning on viral ends are not clearly understood. In order to determine the role of the different IN oligomeric complexes in these early steps, we performed in vitro functional analysis comparing IN preparations having different oligomerization properties. We demonstrate that in vitro IN concerted integration activity on a long DNA substrate containing both specific viral and nonspecific DNA sequences is highly dependent on binding of preformed dimers to viral ends. In addition, we show that IN monomers bound to nonspecific DNA can also fold into functionally different oligomeric complexes displaying nonspecific double-strand DNA break activity in contrast to the well known single strand cut catalyzed by associated IN. Our results imply that the efficient formation of the active integration complex highly requires the early correct positioning of monomeric integrase or the direct binding of preformed dimers on the viral ends. Taken together the data indicates that IN oligomerization controls both the enzyme specificity and activity
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