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Journal articles on the topic 'Non-equilibrium and Equilibrium Monte Carlo Simulations'

Author: Grafiati

Published: 6 September 2023

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1

MacGillivray, M. C., D. L. Hunter, and Naeem Jan. "“Local” equilibrium Monte Carlo simulations." Physica A: Statistical Mechanics and its Applications 197, no. 1-2 (July 1993): 144–52. http://dx.doi.org/10.1016/0378-4371(93)90463-e.

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2

Liu, Xiao, John C. Crocker, and Talid Sinno. "Coarse-grained Monte Carlo simulations of non-equilibrium systems." Journal of Chemical Physics 138, no. 24 (June 28, 2013): 244111. http://dx.doi.org/10.1063/1.4811656.

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3

Kaiser, Waldemar, and Alessio Gagliardi. "Stepping Out of Equilibrium: The Quest for Understanding the Role of Non-Equilibrium (Thermo-)Dynamics in Electronic and Electrochemical Processes." Entropy 22, no. 9 (September 10, 2020): 1013. http://dx.doi.org/10.3390/e22091013.

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This editorial aims to interest researchers and inspire novel research on the topic of non-equilibrium Thermodynamics and Monte Carlo for Electronic and Electrochemical Processes. We present a brief outline on recent progress and challenges in the study of non-equilibrium dynamics and thermodynamics using numerical Monte Carlo simulations. The aim of this special issue is to collect recent advances and novel techniques of Monte Carlo methods to study non-equilibrium electronic and electrochemical processes at the nanoscale.

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4

Nada, Alessandro, Michele Caselle, and Marco Panero. "The equation of state with non-equilibrium methods." EPJ Web of Conferences 175 (2018): 07028. http://dx.doi.org/10.1051/epjconf/201817507028.

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Jarzynski’s equality provides an elegant and powerful tool to directly compute differences in free energy in Monte Carlo simulations and it can be readily extended to lattice gauge theories to compute a large set of physically interesting observables. In this talk we present a novel technique to determine the thermodynamics of stronglyinteracting matter based on this relation, which allows for a direct and efficient determination of the pressure using out-of-equilibrium Monte Carlo simulations on the lattice. We present results for the equation of state of the SU(3) Yang-Mills theory in the confined and deconfined phases. Finally, we briefly discuss the generalization of this method for theories with fermions, with particular focus on the equation of state of QCD.

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5

Liu Mingzhe, 刘明哲, 庹先国 Tuo Xianguo, 王磊 Wang Lei, and 李哲 Li Zhe. "Application of Monte Carlo simulations to non-equilibrium dynamic systems." High Power Laser and Particle Beams 25, no. 1 (2013): 263–68. http://dx.doi.org/10.3788/hplpb20132501.0263.

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6

Prudnikov, V. V., and P. V. Prudnikov. "Ageing and non-equilibrium critical phenomena in Monte Carlo simulations." Journal of Physics: Conference Series 510 (May 15, 2014): 012020. http://dx.doi.org/10.1088/1742-6596/510/1/012020.

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7

Di Staso, G., H. J. H. Clercx, S. Succi, and F. Toschi. "Lattice Boltzmann accelerated direct simulation Monte Carlo for dilute gas flow simulations." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 374, no. 2080 (November 13, 2016): 20160226. http://dx.doi.org/10.1098/rsta.2016.0226.

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Hybrid particle–continuum computational frameworks permit the simulation of gas flows by locally adjusting the resolution to the degree of non-equilibrium displayed by the flow in different regions of space and time. In this work, we present a new scheme that couples the direct simulation Monte Carlo (DSMC) with the lattice Boltzmann (LB) method in the limit of isothermal flows. The former handles strong non-equilibrium effects, as they typically occur in the vicinity of solid boundaries, whereas the latter is in charge of the bulk flow, where non-equilibrium can be dealt with perturbatively, i.e. according to Navier–Stokes hydrodynamics. The proposed concurrent multiscale method is applied to the dilute gas Couette flow, showing major computational gains when compared with the full DSMC scenarios. In addition, it is shown that the coupling with LB in the bulk flow can speed up the DSMC treatment of the Knudsen layer with respect to the full DSMC case. In other words, LB acts as a DSMC accelerator. This article is part of the themed issue ‘Multiscale modelling at the physics–chemistry–biology interface’.

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Algotsson, Jenny, Torbjörn Åkesson, and Jan Forsman. "Monte Carlo simulations of Donnan equilibrium in cartilage." Magnetic Resonance in Medicine 68, no. 4 (August 13, 2012): 1298–302. http://dx.doi.org/10.1002/mrm.24409.

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9

Alamatsaz, Arghavan, and Ayyaswamy Venkattraman. "Characterizing deviation from equilibrium in direct simulation Monte Carlo simulations." Physics of Fluids 31, no. 4 (April 2019): 042005. http://dx.doi.org/10.1063/1.5093732.

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10

Medvedeva, M., and Pavel V. Prudnikov. "Non-Equilibrium Critical Relaxation of Heisenberg Ferromagnets with Long-Range Correlated Defects." Solid State Phenomena 190 (June 2012): 39–42. http://dx.doi.org/10.4028/www.scientific.net/ssp.190.39.

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The dynamic critical behavior of the three-dimensional Heisenberg model with longrangecorrelated disorder was studied by using short-time Monte Carlo simulations at criticality.The static and dynamic critical exponents are determined. The simulation was performed fromordered initial state. The obtained values of the exponents are in a good agreement with resultsof the field-theoretic description of the critical behavior of this model in the two-loopapproximation.

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11

Berkov, D. V., N. Gorn, and D. Stock. "Combined Langevin dynamics/Monte-Carlo simulations of the non-equilibrium ferrofluid remagnetization." Journal of Magnetism and Magnetic Materials 272-276 (May 2004): E1281—E1283. http://dx.doi.org/10.1016/j.jmmm.2004.03.006.

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12

Seinen, J., P. J. Van Maaren, and H. W. Den Hartog. "2D Monte Carlo simulations of radiation effects on non-equilibrium colloid growth." Journal of Physics: Condensed Matter 6, no. 43 (October 24, 1994): 9053–64. http://dx.doi.org/10.1088/0953-8984/6/43/010.

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13

Lim, S. H., G. E. Murch, and W. A. Oates. "Equilibrium vacancy concentrations in non-stoichiometric B2 compounds by Monte Carlo simulations." Journal of Physics and Chemistry of Solids 53, no. 1 (January 1992): 181–87. http://dx.doi.org/10.1016/0022-3697(92)90026-a.

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14

Shlyakhtich, Maria A., and Pavel V. Prudnikov. "Non-equilibrium critical behavior of Heisenberg thin films." EPJ Web of Conferences 185 (2018): 11005. http://dx.doi.org/10.1051/epjconf/201818511005.

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In this work we study the non-equilibrium properties of Heisenberg ferromagnetic films using Monte Carlo simulations by short-time dynamic method. By exploring the short-time scaling dynamics, we have found thickness dependency of critical exponents z, θ′ and β/v for ferromagnetic thin film. For calculating the critical exponents of ferromagnetic films we considered systems with linear size L = 128 and layers number N = 2; 4; 6; 10. Starting from initial configurations, the system was updated with Metropolis algorithm at the critical temperatures

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15

de Moraes, Joaquim N. B., and Wagner Figueiredo. "Equilibrium States of Self-Assembly Systems: Monte Carlo Simulations." Journal of Physical Chemistry B 111, no. 20 (May 2007): 5648–50. http://dx.doi.org/10.1021/jp0711489.

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16

PRZENIOSŁO, R., T. BARSZCZAK, R. KUTNER, W. GUZICKI, and W. RENZ. "Monte Carlo Simulations of Lattice Gases Exhibiting Quantum Statistical Distributions." International Journal of Modern Physics C 02, no. 01 (March 1991): 450–54. http://dx.doi.org/10.1142/s0129183191000676.

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A non-interacting lattice gas with order preservation in a constant external field is studied by numerical and analytical methods. The equilibrium distribution is of the Bose-Einstein type. If additional hard-core repulsion is imposed, it becomes a distribution of Fermi-Dirac type. When relaxing the order preservation condition the classical Boltzmann distribution is recovered.

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17

HASENBUSCH, MARTIN. "MONTE CARLO STUDIES OF THE THREE-DIMENSIONAL ISING MODEL IN EQUILIBRIUM." International Journal of Modern Physics C 12, no. 07 (September 2001): 911–1009. http://dx.doi.org/10.1142/s0129183101002383.

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We review Monte Carlo simulations of the Ising model and similar models in three dimensions that were performed in the last decade. Only recently, Monte Carlo simulations provide more accurate results for critical exponents than field theoretic methods, such as the ∊-expansion. These results were obtained with finite size scaling and "improved actions". In addition, we summarize Monte Carlo results for universal amplitude ratios, the interface tension, and the dimensional crossover from three to two dimensions.

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18

Jackson, Kenneth A., Kirk M. Beatty, and Mary V. Minke. "Monte Carlo simulation of non-equilibrium segregation during crystal growth." Journal of Non-Crystalline Solids 219 (October 1997): 100–109. http://dx.doi.org/10.1016/s0022-3093(97)00319-0.

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19

Biechele, Peter, Heinz-Peter Breuer, and Francesco Petruccione. "Non-equilibrium Monte Carlo simulation of decaying Navier–Stokes turbulence." Physics Letters A 256, no. 2-3 (May 1999): 147–52. http://dx.doi.org/10.1016/s0375-9601(99)00239-x.

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20

HORVÁTH, DENIS, and MARTIN GMITRA. "THE SELF-ORGANIZED MULTI-LATTICE MONTE CARLO SIMULATION." International Journal of Modern Physics C 15, no. 09 (November 2004): 1249–68. http://dx.doi.org/10.1142/s0129183104006674.

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Self-organized Monte Carlo simulations of 2D Ising ferromagnet on the square lattice are performed. The essence of the suggested simulation method is an artificial dynamics consisting of the well-known single-spin-flip Metropolis algorithm supplemented by a random walk on the temperature axis. The walk is biased towards the critical region through a feedback based on instantaneous energy and magnetization cumulants, which are updated at every Monte Carlo step and filtered through a special recursion algorithm. The simulations revealed the invariance of the temperature probability distribution function, once some self-organized critical steady regime is reached, which is called here noncanonical equilibrium. The mean value of this distribution approximates the pseudocritical temperature of canonical equilibrium. In order to suppress finite-size effects, the self-organized approach is extended to multi-lattice systems, where the feedback basis on pairs of instantaneous estimates of the fourth-order magnetization cumulant on two systems of different size. These replica-based simulations resemble, in Monte Carlo lattice systems, some of the invariant statistical distributions of standard self-organized critical systems.

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21

BAKAEV, A. V., and V. I. KABANOVICH. "SERIES EXPANSIONS FOR THE ISING MODEL COUPLED TO TWO HEAT BATHS." International Journal of Modern Physics B 09, no. 24 (October 30, 1995): 3181–88. http://dx.doi.org/10.1142/s0217979295001208.

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We present an algorithm for generating high- and low-temperature expansions for non-equilibrium steady states in lattice spin models coupled to two thermal baths at different temperatures. For the Ising model on a square lattice with the sublattice temperature ratio α = Ta/Tb we construct the high-temperature expansion of energy to order eleven. The estimates of T c are in good agreement with the exact equilibrium result (at α = 1) and the existing Monte-Carlo simulations in non equilibrium cases (α = 2 and α = ∞).

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22

Chen, Yunjie, and Benoît Roux. "Efficient hybrid non-equilibrium molecular dynamics - Monte Carlo simulations with symmetric momentum reversal." Journal of Chemical Physics 141, no. 11 (September 21, 2014): 114107. http://dx.doi.org/10.1063/1.4895516.

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23

Lim, Nathan M., Meghan Osato, Gregory L. Warren, and David L. Mobley. "Fragment Pose Prediction Using Non-equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations." Journal of Chemical Theory and Computation 16, no. 4 (March 13, 2020): 2778–94. http://dx.doi.org/10.1021/acs.jctc.9b01096.

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24

Chen, Yunjie, and Benoît Roux. "Generalized Metropolis acceptance criterion for hybrid non-equilibrium molecular dynamics—Monte Carlo simulations." Journal of Chemical Physics 142, no. 2 (January 14, 2015): 024101. http://dx.doi.org/10.1063/1.4904889.

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25

Braglia, G. L. "A Note on the Monte Carlo Simulations of Non-Equilibrium Electron Energy Distributions." Beiträge aus der Plasmaphysik 25, no. 6 (1985): 567–72. http://dx.doi.org/10.1002/ctpp.19850250604.

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26

Londoño Navarro, Juanita, Juan Carlos Riaño-Rojas, and Elisabeth Restrepo-Parra. "Competition between anisotropy and dipolar interaction in multicore nanoparticles: Monte Carlo simulation." DYNA 82, no. 194 (December 21, 2015): 66–71. http://dx.doi.org/10.15446/dyna.v82n194.44297.

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Monte Carlo simulations combined with the Heisenberg model and Metropolis algorithm were used to study the equilibrium magnetic properties of magnetic multi-core nanoparticles of magnetite. Three effects were considered in this simulation: the Zeeman effect, magneto crystalline anisotropy, and dipolar interaction. Moreover, the influence of the size distribution (mean diameter and standard deviation) on the magnetization was analyzed. As an important result, a reduction of the equilibrium magnetization caused by the dipolar interaction and the magneto crystalline anisotropy was observed. On the other hand, the nanoparticle size increase produces an enhancement in the equilibrium magnetization, because of the lower influence of dipolar interaction. Cooling temperature effect was also observed, presenting a decrease in the equilibrium magnetization as the temperature was increased. The influence of the easy axis direction was studied.

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27

ITO, NOBUYASU. "PARALLELIZATION OF THE ISING SIMULATION." International Journal of Modern Physics C 04, no. 06 (December 1993): 1131–35. http://dx.doi.org/10.1142/s0129183193000884.

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The parallelization aspect of the Ising Monte Carlo simulation is discussed. It is shown that most of the theoretically interesting simulations now are suitable for the trivial parallelization, that is, the Ising simulation is ideally parallelizable. Furthermore, presently most efficient simulation algorithm for single processor is also a kind of trivial paralellization. Results on the non-equilibrium critical relaxation study is included as an example.

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28

Armstrong, Glen W. "A stochastic characterisation of the natural disturbance regime of the boreal mixedwood forest with implications for sustainable forest management." Canadian Journal of Forest Research 29, no. 4 (April 1, 1999): 424–33. http://dx.doi.org/10.1139/x99-010.

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The annual area burned on an 8.6 × 106 ha study area in the boreal mixedwood forest of northeastern Alberta, Canada, was characterised as a serially independent random draw from a lognormal distribution. This characterisation was applied in Monte Carlo simulations, which showed that estimates of the mean annual burn rates, even with long sample periods, are highly imprecise. Monte Carlo simulation was also used to simulate the development of a forest subject to lognormally distributed annual burn rate in an attempt to characterise the equilibrium age-class structure. No equilibrium age-class structure could be identified from the simulation results. The validity of equilibrium age-class distribution models (e.g., the negative exponential and Weibull) and analysis that relies on these models is questioned for forests where the annual burn rate is highly variable.

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29

Kolinski, A., J. Skolnick, and R. Yaris. "Monte Carlo simulations on an equilibrium globular protein folding model." Proceedings of the National Academy of Sciences 83, no. 19 (October 1, 1986): 7267–71. http://dx.doi.org/10.1073/pnas.83.19.7267.

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30

Venugopal, Vishnu, Divya Sri Praturi, and Sharath S. Girimaji. "Non-equilibrium thermal transport and entropy analyses in rarefied cavity flows." Journal of Fluid Mechanics 864 (February 14, 2019): 995–1025. http://dx.doi.org/10.1017/jfm.2018.1028.

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Thermal transport in rarefied flows far removed from thermodynamic equilibrium is investigated using kinetic-theory-based numerical simulations. Two numerical schemes – unified gas kinetic scheme (UGKS) and direct simulation Monte Carlo (DSMC) – are employed to simulate transport at different degrees of rarefaction. Lid-driven cavity flow simulations of argon gas are performed over a range of Knudsen numbers, Mach numbers and cavity shapes. Thermal transport is then characterized as a function of lid Mach number and Knudsen number for different cavity shapes. Vast deviations from the Fourier law – including thermal transport aligned along the direction of temperature gradient – are observed. Entropy implications are examined using Sackur–Tetrode and Boltzmann $H$-theorem formulations. At low Knudsen and Mach numbers, thermal transport is shown to be amenable to both entropy formulations. However, beyond moderate Knudsen and Mach numbers, thermal transport complies only with the Boltzmann $H$-theorem entropy statement. Two extended thermodynamic models are compared against simulation data and found to account for some of the observed non-equilibrium behaviour.

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31

KAWAMURA, H., and K. HUKUSHIMA. "DYNAMICAL ASPECTS OF EQUILIBRIUM AND OFF-EQUILIBRIUM SIMULATIONS OF A THREE-DIMENSIONAL HEISENBERG SPIN GLASS." International Journal of Modern Physics C 10, no. 08 (December 1999): 1471–81. http://dx.doi.org/10.1142/s012918319900125x.

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Spin-glass and chiral-glass orderings of a three-dimensional isotropic Heisenberg spin glass are studied both by equilibrium and off-equilibrium Monte Carlo simulations with emphasis on their dynamical aspects. The model is found to exhibit a finite-temperature chiral-glass transition without the conventional spin-glass order. Although chirality is an Ising-like quantity from symmetry, universality class of the chiral-glass transition appears to be different from that of the standard Ising spin glass. In the off-equilibrium simulation, while the spin autocorrelation exhibits only an interrupted aging, the chirality autocorrelation persists to exhibit a pronounced aging effect reminiscent of the one observered in the mean-field model.

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32

Mayr, Niklas, Michael Haring, and Thomas Wallek. "Continuous fractional component Gibbs ensemble Monte Carlo." American Journal of Physics 91, no. 3 (March 2023): 235–46. http://dx.doi.org/10.1119/5.0135841.

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A continuous fractional component (CFC) approach increases the probability of particle swaps in the context of vapor-liquid equilibrium simulations using the Gibbs ensemble Monte Carlo algorithm. Two variants of the CFC approach are compared for simulations of pure Lennard-Jones (LJ) fluids and binary LJ mixtures as examples. The details of an exemplary CFC implementation are presented. Recommendations are provided to reduce the effort required for the suggested problems.

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33

Kozubski, Rafal, Graeme E. Murch, and Irina V. Belova. "Vacancy-Mediated Diffusion and Diffusion-Controlled Processes in Ordered Binary Intermetallics by Kinetic Monte Carlo Simulations." Diffusion Foundations 29 (April 2021): 95–115. http://dx.doi.org/10.4028/www.scientific.net/df.29.95.

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We review the results of our Monte Carlo simulation studies carried out within the past two decades in the area of atomic-migration-controlled phenomena in intermetallic compounds. The review aims at showing the high potential of Monte Carlo methods in modelling both the equilibrium states of the systems and the kinetics of the running processes. We focus on three particular problems: (i) the atomistic origin of the complexity of the ‘order-order’ relaxations in γ’-Ni3Al; (ii) surface-induced ordering phenomena in γ-FePt and (iii) ‘order—order’ kinetics and self-diffusion in the ‘triple-defect’ β-NiAl. The latter investigation demonstrated how diverse Monte Carlo techniques may be used to model the phenomena where equilibrium thermodynamics interplays and competes with kinetic effects.

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34

Liu, Wei, Zhengxin Yan, and Gaoliang Zhou. "Non-equilibrium Phase Transitions in 2D Small-World Networks: Competing Dynamics." Open Physics 17, no. 1 (February 21, 2019): 1–7. http://dx.doi.org/10.1515/phys-2019-0001.

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Abstract This article offers a detailed analysis of the Ising model in 2D small-world networks with competing Glauber and Kawasaki dynamics. The non-equilibrium stationary state phase transitions are obtained in these networks. The phase transitions are discussed, and the phase diagrams are obtained via Monte Carlo simulations and finite-size analyzing. We find that as the addition of links increases the phase transition temperature increases and the transition competing probability of tricritical point decreases. For the competition of the two dynamics, ferromagnetic to anti-ferromagnetic phase transitions and the critical endpoints are found in the small-world networks.

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35

Corbett, Daniel, Alejandro Cuetos, Matthew Dennison, and Alessandro Patti. "Dynamic Monte Carlo algorithm for out-of-equilibrium processes in colloidal dispersions." Physical Chemistry Chemical Physics 20, no. 22 (2018): 15118–27. http://dx.doi.org/10.1039/c8cp02415d.

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36

Díaz-Méndez, Rogelio, and Roberto Mulet. "Monte Carlo simulations of the equilibrium and non-equilibrium properties of low-dimensional magnetic systems with long-range dipolar interactions." Journal of Magnetism and Magnetic Materials 294, no. 2 (July 2005): e21-e25. http://dx.doi.org/10.1016/j.jmmm.2005.03.047.

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37

Babiker, S., A. Asenov, J. R. Barker, and S. P. Beaumont. "Quadrilateral Finite Element Monte Carlo Simulation of Complex Shape Compound FETs." VLSI Design 6, no. 1-4 (January 1, 1998): 127–30. http://dx.doi.org/10.1155/1998/51378.

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The complex recess and gate shape of modem compound FETs greatly affect the device parasitics and therefore impose the need for proper description of the device geometry and surface conditions in any practical device simulations. In this paper we describe a new Monte Carlo (MC) module incorporated in our Heterojunction 2D Finite element FET simulator H2F [1]. The module combines realistic quadrilateral finite-element description of the device geometry with realistic particle simulation of the non-equilibrium hot carrier transport in short recess gate compound FETs. A Single Programme Multiple Data (SPMD) parallel approach makes it possible to use our MC simulator for practical design work, generating the necessary I-V characteristics in parallel. The capabilities of the finite element MC module are illustrated in example simulations of a 200nm pseudomorphic HEMT fabricated in the Nanoelectronics Research Centre of Glasgow University.

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38

Sinha, S., E. Pop, R. W. Dutton, and K. E. Goodson. "Non-Equilibrium Phonon Distributions in Sub-100nm Silicon Transistors." Journal of Heat Transfer 128, no. 7 (December 21, 2005): 638–47. http://dx.doi.org/10.1115/1.2194041.

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Intense electron-phonon scattering near the peak electric field in a semiconductor device results in nanometer-scale phonon hotspots. Past studies have argued that ballistic phonon transport near such hotspots serves to restrict heat conduction. We reexamine this assertion by developing a new phonon transport model. In a departure from previous studies, we treat isotropic dispersion in all phonon branches and include a phonon emission spectrum from independent Monte Carlo simulations of electron-phonon scattering. We cast the model in terms of a non-equilibrium phonon distribution function and compare predictions from this model with data for ballistic transport in silicon. The solution to the steady-state transport equations for bulk silicon transistors shows that energy stagnation at the hotspot results in an excess equivalent temperature rise of about 13% in a 90nm gate-length device. Longitudinal optical phonons with non-zero group velocities dominate transport. We find that the resistance associated with ballistic transport does not overwhelm that from the package unless the peak power density approaches 50W∕μm3. A transient calculation shows negligible phonon accumulation and retardation between successive logic states. This work highlights and reduces the knowledge gaps in the electro-thermal simulation of transistors.

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39

Chen, Chun-Chung, and Elena E. Dormidontova. "Ring−Chain Equilibrium in Reversibly Associated Polymer Solutions: Monte Carlo Simulations." Macromolecules 37, no. 10 (May 2004): 3905–17. http://dx.doi.org/10.1021/ma035405t.

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40

Pagonis, Vasilis, Ethan Gochnour, Michael Hennessey, and Charles Knower. "Monte Carlo simulations of luminescence processes under quasi-equilibrium (QE) conditions." Radiation Measurements 67 (August 2014): 67–76. http://dx.doi.org/10.1016/j.radmeas.2014.06.005.

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41

Yang, B., M. Asta, O. N. Mryasov, T. J. Klemmer, and R. W. Chantrell. "Equilibrium Monte Carlo simulations of A1–L10 ordering in FePt nanoparticles." Scripta Materialia 53, no. 4 (August 2005): 417–22. http://dx.doi.org/10.1016/j.scriptamat.2005.04.038.

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42

Lei, XiaoWei, Ji Zheng, and XiaoYu Zhao. "Monte Carlo simulations for two-dimensional Ising system far from equilibrium." Chinese Science Bulletin 52, no. 3 (February 2007): 307–12. http://dx.doi.org/10.1007/s11434-007-0060-0.

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43

Watling, J. R., Y. P. Zhao, A. Asenov, and J. R. Barker. "Non-Equilibrium Hole Transport in Deep Sub-Micron Well-Tempered Si p-MOSFETs." VLSI Design 13, no. 1-4 (January 1, 2001): 169–73. http://dx.doi.org/10.1155/2001/63643.

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As MOSFETs are scaled to deep submicron dimensions non-equilibrium, near ballistic, transport in p-MOSFETs becomes important. Recent experimental data indicates that as MOSFETs are scaled the performance gap between n and p-channel shrinks. Nonequilibrium transport effects and performance potentials of ‘Well Tempered’ Si p- MOSFETs with gate lengths of 50 and 25 nm are studied. Monte Carlo and calibrated Drift Diffusion simulations of these devices provide a quantitative estimate of the importance and the influence of non-equilibrium transport on submicron device performance. A possible explanation for the closing performance gap between n- and p-channel MOSFETs is offered.

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44

Raguotis, R., and S. Bumelienė. "Monte Carlo simulation of non-equilibrium phonon accumulation in cubic GaN crystal." Physica Scripta 89, no. 6 (April 14, 2014): 065801. http://dx.doi.org/10.1088/0031-8949/89/6/065801.

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45

Adroher-Benítez, Irene, Alberto Martín-Molina, Silvia Ahualli, Manuel Quesada-Pérez, Gerardo Odriozola, and Arturo Moncho-Jordá. "Competition between excluded-volume and electrostatic interactions for nanogel swelling: effects of the counterion valence and nanogel charge." Physical Chemistry Chemical Physics 19, no. 9 (2017): 6838–48. http://dx.doi.org/10.1039/c6cp08683g.

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46

Caruso, Enrico, David Esseni, Elena Gnani, Daniel Lizzit, Pierpaolo Palestri, Alessandro Pin, Francesco Maria Puglisi, Luca Selmi, and Nicolò Zagni. "Modeling Nanoscale III–V Channel MOSFETs with the Self-Consistent Multi-Valley/Multi-Subband Monte Carlo Approach." Electronics 10, no. 20 (October 12, 2021): 2472. http://dx.doi.org/10.3390/electronics10202472.

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We describe the multi-valley/multi-subband Monte Carlo (MV–MSMC) approach to model nanoscale MOSFETs featuring III–V semiconductors as channel material. This approach describes carrier quantization normal to the channel direction, solving the Schrödinger equation while off-equilibrium transport is captured by the multi-valley/multi-subband Boltzmann transport equation. In this paper, we outline a methodology to include quantum effects along the transport direction (namely, source-to-drain tunneling) and provide model verification by comparison with Non-Equilibrium Green’s Function results for nanoscale MOSFETs with InAs and InGaAs channels. It is then shown how to use the MV–MSMC to calibrate a Technology Computer Aided Design (TCAD) simulation deck based on the drift–diffusion model that allows much faster simulations and opens the doors to variability studies in III–V channel MOSFETs.

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Bitran, Amir, William M. Jacobs, and Eugene Shakhnovich. "Validation of DBFOLD: An efficient algorithm for computing folding pathways of complex proteins." PLOS Computational Biology 16, no. 11 (November 16, 2020): e1008323. http://dx.doi.org/10.1371/journal.pcbi.1008323.

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Atomistic simulations can provide valuable, experimentally-verifiable insights into protein folding mechanisms, but existing ab initio simulation methods are restricted to only the smallest proteins due to severe computational speed limits. The folding of larger proteins has been studied using native-centric potential functions, but such models omit the potentially crucial role of non-native interactions. Here, we present an algorithm, entitled DBFOLD, which can predict folding pathways for a wide range of proteins while accounting for the effects of non-native contacts. In addition, DBFOLD can predict the relative rates of different transitions within a protein’s folding pathway. To accomplish this, rather than directly simulating folding, our method combines equilibrium Monte-Carlo simulations, which deploy enhanced sampling, with unfolding simulations at high temperatures. We show that under certain conditions, trajectories from these two types of simulations can be jointly analyzed to compute unknown folding rates from detailed balance. This requires inferring free energies from the equilibrium simulations, and extrapolating transition rates from the unfolding simulations to lower, physiologically-reasonable temperatures at which the native state is marginally stable. As a proof of principle, we show that our method can accurately predict folding pathways and Monte-Carlo rates for the well-characterized Streptococcal protein G. We then show that our method significantly reduces the amount of computation time required to compute the folding pathways of large, misfolding-prone proteins that lie beyond the reach of existing direct simulation. Our algorithm, which is available online, can generate detailed atomistic models of protein folding mechanisms while shedding light on the role of non-native intermediates which may crucially affect organismal fitness and are frequently implicated in disease.

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SHIDA, CLAUDIO S., and VERA B. HENRIQUES. "SMART AND WRONG VERSUS CORRECT MONTE CARLO SIMULATIONS OF KAWASAKI–ISING MODEL." International Journal of Modern Physics C 11, no. 05 (July 2000): 1033–36. http://dx.doi.org/10.1142/s0129183100000870.

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Fertig, Dávid, Eszter Mádai, Mónika Valiskó, and Dezső Boda. "Simulating Ion Transport with the NP+LEMC Method. Applications to Ion Channels and Nanopores." Hungarian Journal of Industry and Chemistry 45, no. 1 (October 1, 2017): 73–84. http://dx.doi.org/10.1515/hjic-2017-0011.

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Abstract We describe a hybrid simulation technique that uses the Nernst-Planck (NP) transport equation to compute steady-state ionic flux in a non-equilibrium system and uses the Local Equilibrium Monte Carlo (LEMC) simulation technique to establish the statistical mechanical relation between the two crucial functions present in the NP equation: the concentration and the electrochemical potential profiles (Boda, D., Gillespie, D., J. Chem. Theor. Comput., 2012 8(3), 824–829). The LEMC method is an adaptation of the Grand Canonical Monte Carlo method to a non-equilibrium situation. We apply the resulting NP+LEMC method to ionic systems, where two reservoirs of electrolytes are separated by a membrane that allows the diffusion of ions through a nanopore. The nanopore can be natural (as the calcium selective Ryanodine Receptor ion channel) or synthetic (as a rectifying bipolar nanopore). We show results for these two systems and demonstrate the effectiveness of the NP+LEMC technique.

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Xu, Rong-Guang, Qi Rao, Yuan Xiang, Motong Bian, and Yongsheng Leng. "Computational Simulations of Nanoconfined Argon Film through Adsorption–Desorption in a Uniform Slit Pore." Coatings 11, no. 2 (February 2, 2021): 177. http://dx.doi.org/10.3390/coatings11020177.

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We performed hybrid grand canonical Monte Carlo/molecular dynamics (GCMC/MD) simulations to investigate the adsorption-desorption isotherms of argon molecules confined between commensurate and incommensurate contacts in nanoscale thickness. The recently proposed mid-density scheme was applied to the obtained hysteresis loops to produce a realistic equilibrium phase of nanoconfined fluids. The appropriate chemical potentials can be determined if the equilibrium structures predicted by GCMC/MD simulations are consistent with those observed in previously developed liquid-vapor molecular dynamics (LVMD) simulations. With the chemical potential as input, the equilibrium structures obtained by GCMC/MD simulations can be used as reasonable initial configurations for future metadynamics free energy calculations.

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