Effective interaction energies within the pair interaction model under a dimensional constraint

1994 ◽  
Vol 91 (12) ◽  
pp. 975-979 ◽  
Author(s):  
Tetsuo Mohri
Keyword(s):  
Effective Interaction ◽  
Interaction Model ◽  
Pair Interaction ◽  
Interaction Energies

Fast and accurate computation of interactions between linear fiber segments

2021 ◽  
Vol ahead-of-print (ahead-of-print) ◽  
Author(s):  
Anirban Pal
Keyword(s):  
Dimensional Space ◽  
Effective Interaction ◽  
Three Dimensional ◽  
Continuous Distribution ◽  
Interaction Model ◽  
Pair Interaction ◽  
Distribution Functions ◽  
Efficient Estimation ◽  
Content Type ◽  
Fibrous Matrix

PurposeFiber networks represent a vast class of materials, which can be modeled by representing its microstructure using one-dimensional fiber embedded in three-dimensional space. Investigating the statics, dynamics and thermodynamics of such structures from computational first principles requires the efficient estimation of cohesive-repulsive energies and forces between interacting fiber segments. This study offers a fast, efficient and effective computational methodology to estimate such interactions which can be coupled with Hamiltonian mechanics to simulate the behavior of fibrous systems.Design/methodology/approachThis method preserves the uniformly continuous distribution of particles on the line segments and utilizes adaptive numerical integration of relevant distance-distribution functions to estimate the effective interaction energy and forces.FindingsThis method is found to be cheaper to compute and more accurate than the corresponding discrete scheme. This scheme is also versatile in the sense that any pair-wise interaction model can be used.Research limitations/implicationsThe scheme depends on the availability of a suitable pair-interaction potential, such as a Lennard-Jones potential or Morse potential. Additionally, it can only be used for systems which are purely fibrous in nature. For example, fiber composites with a non-fibrous matrix are not addressed.Practical implicationsPaper, woven and hair can be represented as purely fibrous at some relevant length scales and are thus excellent candidate systems for this scheme.Originality/valueThis paper presents a novel method which allows rapid and accurate implementation of an otherwise computationally expensive process.

scholarly journals Thermodynamics of order and randomness in dopant distributions inferred from atomically resolved imaging

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Lukas Vlcek ◽  
Shize Yang ◽  
Yongji Gong ◽  
Pulickel Ajayan ◽  
Wu Zhou ◽  
...  
Keyword(s):  
Effective Interaction ◽  
Mean Field ◽  
Interaction Model ◽  
Optimization Techniques ◽  
Statistical Hypothesis ◽  
Structure Property ◽  
Statistical Hypothesis Testing ◽  
Stochastic Representation ◽  
Scanning Transmission ◽  
Complex Structural

AbstractExploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with strong correlations, either in electronic behavior or chemical segregation. In these cases, the details of atomic arrangements are generally not explored and analyzed. The knowledge of the generative physics and chemistry of the material can obviate this problem, since defect configuration libraries as stochastic representation of atomic level structures can be generated, or parameters of mesoscopic thermodynamic models can be derived. To obtain such information for improved predictions, we use data from atomically resolved microscopic images that visualize complex structural correlations within the system and translate them into statistical mechanical models of structure formation. Given the significant uncertainties about the microscopic aspects of the material’s processing history along with the limited number of available images, we combine model optimization techniques with the principles of statistical hypothesis testing. We demonstrate the approach on data from a series of atomically-resolved scanning transmission electron microscopy images of MoxRe1-xS2 at varying ratios of Mo/Re stoichiometries, for which we propose an effective interaction model that is then used to generate atomic configurations and make testable predictions at a range of concentrations and formation temperatures.

Triple-Defect B2 Binary Intermetallics: Bragg-Williams Solution and Monte Carlo Simulations

2009 ◽  
Vol 289-292 ◽  
pp. 361-368 ◽  
Author(s):  
Andrzej Biborski ◽  
L. Zosiak ◽  
Rafal Abdank-Kozubski
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Vacancy Concentration ◽  
A Priori ◽  
Equilibrium Concentration ◽  
Pair Interaction ◽  
Type Model ◽  
Interaction Energies ◽  
Atomic Pair ◽  
Antisite Defects

Surprisingly low rate of “order-order” kinetics in stoichiometric NiAl intermetallic known of very high vacancy concentration suggested a specific triple-defect mechanism of ordering/disordering in this system [1]. This mechanism implies a correlation between the concentrations of antisite defects and vacancies; the latters being trapped in triple defects and thus, inactive as atomic migration agents. The process was modelled by means of Monte Carlo (MC) simulations recognised as a powerful tool for such tasks [2], but requiring now the implementation of thermal vacancy thermodynamics. Temperature dependence of vacancy concentration in an AB B2 binary system was determined within an Ising-type model solved first in Bragg-Williams approximation [3] and then by means of MC simulation of a Grandcanonical Ensemble. Without any a priori assumptions concerning the formation of particular types of point defects the model yielded temperature domains where the concentrations of antisite defects and vacancies were proportional. The effect associated with the formation of triple defects appeared for specific values of atomic pair-interaction energies. Moreover, non-stoichiometric A-B systems with the same atomic pair-interaction energies showed the existence of constitutional vacancies at low temperatures. Monte Carlo simulations of “order-order” (disordering) kinetics in B2 AB systems modelled with triple-defect-promoting atomic pair-interaction energies were run with temperature-dependent concentra-tion (i.e. number) of vacancies given by the above model. The simulated relaxations showed two stages: (i) rapid formation of triple defects engaging almost all vacancies present in the system, (ii) very slow process of further generation of antisite defects until the equilibrium concentration was reached. The result reproduced very well the experimental observations [1].

scholarly journals EQUATION OF STATE FOR DENSE SUPERNOVA MATTER

2009 ◽  
Vol 18 (08) ◽  
pp. 1205-1226 ◽  
Author(s):  
C. C. MOUSTAKIDIS
Keyword(s):  
High Temperature ◽  
Equation Of State ◽  
Nuclear Matter ◽  
Thermal Effects ◽  
Effective Interaction ◽  
Interaction Model ◽  
Decay Process ◽  
High Density ◽  
Β Decay ◽  
Charge Neutrality

We provide an equation of state for high density supernova matter by applying a momentum-dependent effective interaction. We focus on the study of the equation of state of high density and high temperature nuclear matter containing leptons (electrons and neutrinos) under the chemical equilibrium condition. The conditions of charge neutrality and equilibrium under the β-decay process lead first to the evaluation of the lepton fractions and afterward to the evaluation of internal energy, pressure, entropy and, in total to the equation of state of hot nuclear matter for various isothermal cases. Thermal effects on the properties and equation of state of nuclear matter are evaluated and analyzed in the framework of the proposed effective interaction model. Since supernova matter is characterized by a constant entropy, we also present the thermodynamic properties for the isentropic case. Special attention is devoted to the study of the contribution of the components of β-stable nuclear matter to the entropy per particle, a quantity of great interest for the study of structure and collapse of supernovas.

A Pair-Wise Interaction Model for Multi-Sublattice Phases

1982 ◽  
Vol 19 ◽  
Author(s):  
J.N. Pratt ◽  
I.P. Jones
Keyword(s):  
Free Energy ◽  
Thermodynamic Properties ◽  
Interaction Model ◽  
Heat Of Formation ◽  
Nearest Neighbour ◽  
Interaction Energies ◽  
Bond Energies ◽  
Interaction Models ◽  
Ordered Alloys

ABSTRACTThe use of simple nearest neighbour pair-wise interaction models for the description of the thermodynamic properties of ordered alloys is reviewed and extended to the treatment of phases containing several sublattices. Employing individual sublattice occupation parameters to define atomic distributions, enthalpies corresponding to these are described by the summation of pair-wise interaction energies over all the resulting first co-ordination shell neighbours. Invariant like and unlike bond energies are assumed, their respective values being estimated using heats of vaporisation of the elements and a heat of formation of the phase at a single composition. Combination of the enthalpies with corresponding configurational entropies yields an expression for the free energy of the phase which may be minimised with respect to variation of the sublattice occupation parameters. This leads to the prediction of the stable atomic distributions and the variation of these and the thermodynamic properties with composition. The application of the model to sigma phases and other multi-sublattice structures is discussed

Rapid evaluation of the interaction energies for carbohydrate-containing hydrogen-bonded complexes via the polarizable dipole–dipole interaction model combined with NBO or AM1 charge

RSC Advances ◽  
2015 ◽  
Vol 5 (9) ◽  
pp. 6452-6461 ◽  
Author(s):  
Jiao-Jiao Hao ◽  
Chang-Sheng Wang
Keyword(s):  
Hydrogen Bond ◽  
Interaction Model ◽  
Dipole Interaction ◽  
Rapid Evaluation ◽  
Interaction Energies ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The polarizable dipole–dipole interaction model has been developed to rapidly and accurately estimate the hydrogen bond distances and interaction energies for carbohydrate-containing hydrogen-bonded complexes.

Monte carlo determination of long-range pair interaction energies from diffuse scattering of X-rays by alloys

1983 ◽  
Vol 119 (1) ◽  
pp. 147-151 ◽  
Author(s):  
Yu. S. Stark ◽  
A. S. Steinberg ◽  
V. M. Vasilev ◽  
V. I. Dimitrov
Keyword(s):  
Monte Carlo ◽  
Long Range ◽  
Diffuse Scattering ◽  
Pair Interaction ◽  
X Rays ◽  
Interaction Energies

scholarly journals ARRANGEMENT OF THE NATIONAL SYSTEMS OF REGULATORY IMPACT ASSESSMENT: EXPERIENCE OF RUSSIA, KAZAKHSTAN, AND UZBEKISTAN

THE BULLETIN ◽  
2020 ◽  
Vol 5 (387) ◽  
pp. 208-218
Author(s):  
I. D. Turgel ◽  
◽  
A. Zh. Panzabekova ◽  
N. V. Symaniuk ◽  
◽  
...  
Keyword(s):  
Impact Assessment ◽  
Effective Interaction ◽  
Interaction Model ◽  
The State ◽  
Assessment Development ◽  
Managerial Decisions ◽  
Adoption And Implementation ◽  
Regulatory Impact ◽  
National Systems ◽  
Regulatory Impact Assessment

The present research is aimed at comparative analysis of approaches to the arrangement of the national systems on the regulatory impact assessment in the post-Soviet countries – Russia, Kazakhstan, and Uzbekistan, revealing of existing problems in arranging the regulatory impact assessment in the mentioned countries, and formulating of the best practices in arranging the regulatory impact assessment to improve the activity and effectiveness of this institute. The results of the research can be used by the state governmental bodies of Russia, Kazakhstan, and Uzbekistan, supranational structures of the Eurasian Economic Union to justify the most effective ways of adoption and implementation of the managerial decisions in the field of regulatory policy, to enhance the transparency of the state policy in the post-Soviet countries, and forming of the effective interaction model of the state, business, and civil society. Following the research results, the prospective trends of the national systems of the regulatory impact assessment development are suggested.

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