Relevant bibliographies by topics / Lennard-Jones interaction potential

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters
  4. Conference papers

Academic literature on the topic 'Lennard-Jones interaction potential'

Author: Grafiati
Published: 6 September 2023

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Journal articles on the topic "Lennard-Jones interaction potential"

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Qu, Dayi, Zixu Zhao, Chunyan Hu, Tao Wang, and Hui Song. "Car-Following Dynamics, Characteristics, and Model Based on Interaction Potential Function." Journal of Advanced Transportation 2022 (January 29, 2022): 1–11. http://dx.doi.org/10.1155/2022/5274056.

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To model the car-following behavior more accurately, we carried out the molecular similarity analysis between the vehicles on the road and the inert gas system, comparing vehicles with microscopic particles in long and narrow pipes. The complex car-following interaction behavior is simplified into a dynamic process of the follower car that is constantly seeking to maintain the required safety distance from the leading vehicle. Through mathematical derivation of the Lennard–Jones potential function suitable for thermodynamic analysis of inert gas systems, the influence of each variable on the p
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LIM, TEIK-CHENG. "UNITED ATOM MODEL APPROACH FOR DESCRIBING C60 INTERACTION ENERGY IN MOLECULAR MECHANICS." Journal of Theoretical and Computational Chemistry 10, no. 04 (2011): 423–34. http://dx.doi.org/10.1142/s0219633611006554.

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A unified atom model for describing interaction energy between C60 molecules was obtained by Liu and Wang based on the Smith–Thakkar potential function. In view of the mathematical resemblance between the Liu–Wang and the conventional Lennard-Jones (12-6) function (used in computational chemistry software for describing van der Waals energy), modified versions of the Lennard-Jones function are proposed for quantifying the potential energy between C60 molecules. In this way, the Liu–Wang parameters can be converted into Lennard-Jones parameters for ready execution in commercially available comp
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Saxena, Vivek. "Molecular dynamics simulation of interhalogen compounds using two potential models 2. Liquid bromine trifluoride (BrF3) — structure and thermodynamics." Canadian Journal of Chemistry 71, no. 12 (1993): 2189–93. http://dx.doi.org/10.1139/v93-274.

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This paper reports on the molecular dynamics simulation results of liquid bromine trifluoride (BrF3) at 299, 315, and 363 K. We have assumed that the molecules interact via Lennard–Jones 12–6 site–site pair potential and Lennard–Jones site–site + fractional charges over atomic sites. Lennard–Jones potential parameters of Singer et al. (Mol. Phys. 33, 1757 (1977)) have been used for Br–Br, and F–F interactions and cross interaction terms are calculated using Lorentz–Berthelot mixing rules. Fractional charges are assigned to reproduce the experimentally determined gaseous-state molecular dipole
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Adeniji, A. A., I. A. Fedotov, J. O. Ehigie, M. Y. Shatalov, and S. A. Surulere. "Nonlinear Interactions in Nanolattices Described by the Classical Morse, Biswas – Hamann and Modified Lennard – Jones Potentials." Nelineinaya Dinamika 18, no. 2 (2022): 183–201. http://dx.doi.org/10.20537/nd220203.

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The oscillatory motion in nonlinear nanolattices having different interatomic potential energy functions is investigated. Potential energies such as the classical Morse, Biswas – Hamann and modified Lennard – Jones potentials are considered as interaction potentials between atoms in one-dimensional nanolattices. Noteworthy phenomena are obtained with a nonlinear chain, for each of the potential functions considered. The generalized governing system of equations for the interaction potentials are formulated using the well-known Euler – Lagrange equation with Rayleigh’s modification. Linearized
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Wójcicki, Piotr, and Tomasz Zientarski. "APPLICATION OF THE LENNARD-JONES POTENTIAL IN MODELLING ROBOT MOTION." Informatyka, Automatyka, Pomiary w Gospodarce i Ochronie Środowiska 9, no. 4 (2019): 14–17. http://dx.doi.org/10.35784/iapgos.45.

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The article proposes a method of controlling the movement of a group of robots with a model used to describe the interatomic interactions. Molecular dynamics simulations were carried out in a system consisting of a moving groups of robots and fixed obstacles. Both the obstacles and the group of robots consisted of uniform spherical objects. Interactions between the objects are described using the Lennard-Jones potential. During the simulation, an ordered group of robots was released at a constant initial velocity towards the obstacles. The objects’ mutual behaviour was modelled only by changin
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Okabe, Tsuneyasu, and Hiroaki Yamada. "Lyapunov Instability in One-Dimensional Lennard-Jones System." International Journal of Modern Physics B 12, no. 09 (1998): 901–20. http://dx.doi.org/10.1142/s0217979298000508.

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We study a transition from quasiperiodic to stochastic motion in one-dimensional classical systems consisting of N particles with the nearest-neighbor Lennard–Jones interaction, extensively by computer simulation. We find a new feature in the change of the Lyapunov spectrum and the maximal Lyapunov exponent by changing its energy in the intermediate region between quasiperiodic and stochastic motions. The characteristics of the Lennard–Jones system in the intermediate region is considered by means of properties of Hessian matrix of potential function. The applicability of random matrix approxi
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Fuwa, Masahiro, and Masahide Sato. "Effect of impurities on tiling in a two-dimensional dodecagonal quasicrystal." Japanese Journal of Applied Physics 61, no. 4 (2022): 045504. http://dx.doi.org/10.35848/1347-4065/ac5530.

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Abstract Langevin dynamics simulations are performed to examine how impurities affect two-dimensional dodecagonal quasicrystals. We assumed that the interaction potential between two particles is the Lennard–Jones–Gauss potential if at least one of these particles is a matrix particle and that the interaction potential between two impurities is the Lennard–Jones potential. Matrix particles and impurities impinge with constant rates on the substrate created by a part of a dodecagonal quasicrystal consisting of square and triangular tiles. The dependences of the twelve-fold rotational order and
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He, Ke Rong. "Optimaization of Single-Walled Carbon Nanotube for Adsorption of Methane." Advanced Materials Research 291-294 (July 2011): 490–93. http://dx.doi.org/10.4028/www.scientific.net/amr.291-294.490.

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In this paper, methane adsorption in single-walled carbon nanotube (SWNT) has been simulated by using the grand canonical ensemble Monte Carlo (GCMC) method. Lennard-Jones (LJ) potential is used to represent the fluid-fluid interaction, Lennard-Jones potential and integral method are used to calculation of the potential between fluid molecules and carbon atoms, respectively. In the simulation, two methods of calculation of potential between fluid molecules and SWNT are compared. The potential calculated by the two methods are almost the same. Then the influence of diameter of SWNT on the usabl
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VAIA, RUGGERO, and VALERIO TOGNETTI. "EFFECTIVE POTENTIAL FOR TWO-BODY INTERACTIONS." International Journal of Modern Physics B 04, no. 13 (1990): 2005–23. http://dx.doi.org/10.1142/s0217979290001005.

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A new kind of effective potential, which permits the calculation of the quantum equilibrium averages of configuration dependent observables in a classical-like way, is used for calculating the quantum pair correlation function of a two-body system. The main feature of this effective potential is the capability to fully account for the quantum harmonic effects, so it proves much more efficient than the analogous one defined by the Wigner expansion. Applications and comparisons with exact data are made for the Lennard-Jones interaction, with the characteristic parameters of helium atoms and hydr
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Okabe, Tsuneyasu, and Hiroaki Yamada. "Instability of One-Dimensional Lennard–Jones System — Particle Density Dependence." Modern Physics Letters B 12, no. 16 (1998): 615–22. http://dx.doi.org/10.1142/s021798499800072x.

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We report dynamical instability of one-dimensional system with the nearest-neighbor Lennard–Jones interaction. A presence of new certain region between weakly and strongly chaotic region has been found in energy dependence of the maximal Lyapunov exponent. It is numerically shown that the presence of the region is enhanced by decrease of the particle density. The characteristics of the Lennard–Jones system, which are different from the FPU and soft-core system, are explained by means of a local instability of the potential surface. In addition, the relation between the presence of the new regi
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Dissertations / Theses on the topic "Lennard-Jones interaction potential"

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Maury, Axel. "Effet Casimir-Polder sur des atomes piégés." Thesis, Paris 6, 2016. http://www.theses.fr/2016PA066327/document.

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Ce travail de thèse présente la modélisation théorique de l'expérience FORCA-G. L'objectif de cette expérience est la mesure des interactions à courte portée entre des atomes piégés dans un réseau optique et une surface massive à une grande précision. Nous nous sommes intéressés plus particulièrement à l'effet Casimir-Polder induit par la surface sur les atomes. Le but était de fournir la prédiction la plus précise possible des états atomiques. Ceci a consisté à considérer les effets de la température sur l'interaction Casimir-Polder et modéliser la surface de la manière la plus réaliste possi
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Duffour, Emmanuel. "Interaction plasma-isolant. Applications au lanceurélectrothermique et à l'interaction SF6-polyéthylène." Phd thesis, Université Blaise Pascal - Clermont-Ferrand II, 2000. http://tel.archives-ouvertes.fr/tel-00011655.

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Ce travail propose une nouvelle approche de la description des phénomènes physiques qui interviennent dans le cadre de la modélisation de l'interaction plasma-isolant. Pour cela un code de calcul de dynamique moléculaire à été réalisé pour décrire les mécanismes fondamentaux qui régissent cette interaction à l'échelle microscopique.<br />Une étude fondamentale de la dynamique moléculaire, basée sur l'utilisation des méthodes numériques particulières comme les intégrateurs symplétiques et l'exploitation des différents potentiels d'interactions existants (Morse, Lennard-Jones...), a abouti à deu
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Roy, Suprateek. "Quasi-Static and Implicit-Dynamic Finite Element Solution of Large Deformation Elastic Adhesive Contacts Using a Volumetric Interaction Scheme." Thesis, 2022. https://etd.iisc.ac.in/handle/2005/5699.

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Adhesive forces, mediated by van der Waals’ and other interactions, dominate the contact response in the micron and sub-micron regimes. Understanding adhesion is especially important in biological systems (interaction of cells with pathogens, bio-locomotion, and drug delivery), mechanical systems (nano-indentation), and Micro-Electro-Mechanical Systems (MEMS), among many others. Classical adhesive contact models like the JKR, DMT, and Maugis’ models apply in the small-deformation regime for regular bodies. Despite attempts by Shull, Lin, and others, enabling large deformation and arbitrary sha
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Kumar, Sumit. "Electric Field Induced Phenomena: Mass Flow and Chemical Reaction-based Patterning." Thesis, 2019. https://etd.iisc.ac.in/handle/2005/4449.

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Numerous electric field induced phenomena have been studied, for long, at various length scales. In particular, a concentrated electric field applied across a conductor, or equivalently an electric current of very high density passing through a conductor, can manifest in form of both destructive and constructive processes, depending on the requirements of an application. For example, electromigration, which is a diffusion-controlled electric field directed mass transport phenomenon, often leads to the formation of voids and hillocks near the cathode and the anode, respectively, metal interconn
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Khosathit, Padet. "Simulation of the Molecular Interactions for the Microcantilever Sensors." Master's thesis, 2009. http://hdl.handle.net/10048/671.

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Microcantilever sensor has gained much popularity because of its high sensitivity and selectivity. It consists of a micro-sized cantilever that is usually coated on one side with chemical/biological probe agents to generate strong attraction to target molecules. The interactions between the probe and target molecules induce surface stress that bends the microcantilever. This current work applied the molecular dynamics simulation to study the microcantilever system. Lennard-Jones potentials were used to model the target-target and target-probe interactions and bond bending potentials to model
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Book chapters on the topic "Lennard-Jones interaction potential"

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Sie, Edbert Jarvis. "Lennard-Jones-Like Potential of 2D Excitons in Monolayer WS2." In Coherent Light-Matter Interactions in Monolayer Transition-Metal Dichalcogenides. Springer International Publishing, 2017. http://dx.doi.org/10.1007/978-3-319-69554-9_7.

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A.F. Kamta, Yannick. "Graphene Exfoliation from HOPG Using the Difference in Binding Energy between Graphite, Graphene and a Substrate." In Graphene - Recent Advances, Future Perspective and Applied Applications [Working Title]. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.107142.

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Since its discovery in 2004, the graphene global market had a huge/considerable growth. Such growth can be explained by the use of graphene in specific or targeted applications where it has a huge and clear advantage. Although graphene is growing and has many possible applications, its market fraction is insignificant compared to the carbon global market. This is simply explained because the industry still has challenges related to quality, costs, reproducibility and safety. In this chapter, we propose a new look on the mechanical exfoliation. Basically, based on the difference in binding energy between graphite, graphene and a substrate we can exfoliate. The binding energy is the energy between materials at equilibrium. When 3 materials A-B-C are interacting, if the binding energy between A-B is superior to B-C, then by moving A in the opposite direction, B will follow. Based on that, we calculated the interaction potential between graphite, graphene and a substrate using the standard Lennard-Jones potential. Conventional substrates like silicon and silicon dioxide cannot exfoliate while gold, silver and copper can at 3.2 to 3.3 Å. This difference may be because of their higher atomic density and modest lattice parameter compared to others substrates used in this study.
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Conference papers on the topic "Lennard-Jones interaction potential"

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Biwa, S., S. Iwata, K. Kakoi, and N. Ohno. "Numerical Analysis of Surface Deformation and Adhesion by Lennard-Jones Interaction Potential." In ASME/STLE 2004 International Joint Tribology Conference. ASMEDC, 2004. http://dx.doi.org/10.1115/trib2004-64362.

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A numerical procedure for the surface deformation and adhesion between elastic half-spaces interacting by the Lennard-Jones surface potential is presented. The problem is solved based on the superposition of Boussinesq solutions for a half-space, with an iteration procedure to incorporate the nonlinear surface force-depression relation. First the axisymmetric contact between a sphere and a plane surface is demonstrated to show the validity of the procedure for a wide range of the Tabor parameter. The method is then applied to the contact between a sphere and a wavy surface, and the influence o
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Song, Z., and K. Komvopoulos. "A Continuum Mechanics Model of Adhesive Contact Based on the Lennard-Jones Potential." In STLE/ASME 2010 International Joint Tribology Conference. ASMEDC, 2010. http://dx.doi.org/10.1115/ijtc2010-41154.

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A continuum model of adhesive interaction between elastic surfaces is presented. Surface interaction between two elastic spheres is modeled by the Lennard-Jones (L-J) potential. The analysis is based on the equivalent system of a rigid sphere of reduced radius in close proximity with an elastic half-space of effective elastic modulus. The critical gap at the instant of the “jump-in” and “jump-out” contact instabilities is determined by an elastic solution of the half-space surface displacement. A finite element model, in which surface interaction is modeled by nonlinear springs of a prescribed
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Sinha, Shashank, Vijay K. Dhir, Bo Shi, Jonathan B. Freund, and Eric Darve. "Surface Tension Evaluation of Lennard-Jones Fluid System With Untruncated Potentials." In ASME 2003 Heat Transfer Summer Conference. ASMEDC, 2003. http://dx.doi.org/10.1115/ht2003-47164.

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In typical atomistic simulations of simple liquids, the Lennard-Jones interatomic pair potential is truncated so that algorithms scale as Natoms rather Natoms2, which would be the case if an interaction were computed explicitly for all atom pairs. However, it is known that interfacial properties are sensitive to the cutoff radius selected. Corrections for the missing ‘tails’ of the potential can reduce the error, but cannot eliminate it because the liquid and vapor densities are also sensitive to the cutoff radius. In light of this, we have developed and implemented a NlogN particle-particle p
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Wilber, J. Patrick, Curtis B. Clemons, Amy E. Pudloski, Gerald W. Young, Alper Buldum, and D. Dane Quinn. "Buckling Instabilities in Coupled Nanoscale Structures." In ASME 2005 International Mechanical Engineering Congress and Exposition. ASMEDC, 2005. http://dx.doi.org/10.1115/imece2005-81922.

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We consider the bending of two nanotubes coupled together with van der Waal forces acting transverse to the axis, and subject to axial loads. The nanotubes are modeled as elastica while the interaction forces are derived from a Lennard-Jones 12-6 potential. The elastica are assumed to be a fixed distance apart at their ends, not necessarily equal to the equilibrium distance as identified from the Lennard-Jones potential. Therefore, the equilibrium configuration is not necessarily straight. As the compressive axial force increases, the beams can undergo buckling instability and the critical loa
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Aouf, Rashad, and Vojislav Ilic. "Microscopic Observation of Energy Propagation in Polymeric Fluids Crossing a Barrier." In ASME 2008 International Mechanical Engineering Congress and Exposition. ASMEDC, 2008. http://dx.doi.org/10.1115/imece2008-66752.

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A major challenge facing tumour treatment procedures, including hyperthermia, is the inadequate modelling of the bio-heat transfer process. Therefore, an accurate mathematical bio-heat transfer model has to precisely quantify the temperature distribution within a complex geometry of a tumour tissue, in order to help optimize unwanted side effects for patients and minimize (avoid) collateral tissue damage. This study examines the three-dimensional molecular dynamics (MDs) simulation of a Lennard-Jones fluid in the hope of contributing to the understanding of the propagation of a thermal wave in
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Porterfield, Malcolm, and Diana Borca-Tasciuc. "Molecular Dynamics Simulation of Ultra-Fast Phase Transition in Water Nanofilms." In ASME 2020 Heat Transfer Summer Conference collocated with the ASME 2020 Fluids Engineering Division Summer Meeting and the ASME 2020 18th International Conference on Nanochannels, Microchannels, and Minichannels. American Society of Mechanical Engineers, 2020. http://dx.doi.org/10.1115/ht2020-9073.

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Abstract Molecular dynamics simulations are used to explore explosive boiling of thin water films on a gold substrate. In particular, water films of 2.5, 1.6 and 0.7 nanometer thickness were examined. Three different surface wettabilities with contact angles of 11, 47 and 110 degrees were simulated along with substrate temperatures of 400K, 600K, 800K and 1000K. The 11 degree contact angle was obtained using a Morse interaction potential between the water film and the gold substrate while the 47 and 110 degree contact angles were obtained via a Lennard-Jones potential. Evaporation was the firs
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Wemhoff, Aaron P. "Predictions of Adsorption Enthalpy on Graphitic Surfaces Using Statistical Thermodynamics." In ASME 2013 Heat Transfer Summer Conference collocated with the ASME 2013 7th International Conference on Energy Sustainability and the ASME 2013 11th International Conference on Fuel Cell Science, Engineering and Technology. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/ht2013-17365.

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A method is proposed to estimate the enthalpy associated with the desorption of liquid molecules away from a solid surface as a function of temperature using a generic statistical thermodynamic formulation with known intermolecular potentials. This paper specifically focuses on coupling the well-known Redlich-Kwong fluid model with the interactive pair potential models between fluid molecules and a graphite surface. An example is applied where an approximate Lennard-Jones 6–12 intermolecular model dictates fluid-fluid molecule interaction, while the Steele potential is applied for the graphite
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Matsuoka, Hiroshige, Ryoya Miyake, Satoru Maegawa, and Shigehisa Fukui. "Theoretical Analyses of Surface Interaction Stresses Considering Two-Dimensional Periodic Material Distributions." In ASME 2017 Conference on Information Storage and Processing Systems collocated with the ASME 2017 International Technical Conference and Exhibition on Packaging and Integration of Electronic and Photonic Microsystems. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/isps2017-5438.

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The interaction stresses (pressure and shear stress) for (001) surface between a half-space consisting of a uniform material and a half-space with a spatially periodic material distribution have been derived based on the Lennard-Jones potential. The periodically distributed material property function is expanded as a complex Fourier series. The interaction pressures consist of non-fluctuation terms and fluctuation terms, while the shear stresses have only fluctuation terms. The interaction stresses for a distribution of two materials were then calculated as a typical example of a periodic mate
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Cosden, Ian A., and Jennifer R. Lukes. "The Surface Tension of Nanobubbles and the Effect of the Potential Cutoff Radius." In 2010 14th International Heat Transfer Conference. ASMEDC, 2010. http://dx.doi.org/10.1115/ihtc14-22300.

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Molecular dynamics (MD) simulations are carried out to calculate the surface tension of bubbles formed in a metastable Lennard-Jones (LJ) fluid. The calculated normal and transverse pressure components are used to compute a surface tension which is compared to the surface tension computed from the Young-Laplace equation. Curvature effects on surface tension are investigated by performing various sized simulations ranging from 6,912 to 256,000 LJ particles. Density profiles, pressures, and calculated surface tension are shown to have a strong dependence on the choice of the interaction cutoff r
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Matsuoka, Hiroshige, Teppei Tanaka, Ryoya Miyake, and Shigehisa Fukui. "Theoretical Study of Surface Interaction Stresses Considering One-Dimensional Material Distributions in the In-Plane Direction Based on the Lennard-Jones Potential." In ASME 2016 Conference on Information Storage and Processing Systems. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/isps2016-9597.

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The interaction stresses acting between a half-space consisting of a uniform material and a half-space with a one-dimensional material distribution in the in-plane direction have been derived. Two patterns of the material distribution are considered: a periodic distribution of materials (Pattern 1) and a distribution of two materials with a single interface (Pattern 2). The interaction stresses for Pattern 1 were derived using a Fourier series, while the interaction stresses for Pattern 2 were derived as elementary functions. The basic characteristics of these interaction stresses were clarifi
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