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Journal articles on the topic 'NEMD'

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Author: Grafiati

Published: 4 June 2021

Last updated: 7 February 2022

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1

Kröger, Martin. "NEMD-Computersimulation zur Rheologie von Polymerschmelzen / NEMD Computer Simulation of Polymer Melt Rheology." Applied Rheology 5, no. 2 (April 1, 1995): 66–71. http://dx.doi.org/10.2478/arh-1995-050205.

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2

Makhecha, Sukeshi, Amy Chan, Christina Pearce, Angela Jamalzadeh, and Louise Fleming. "Novel electronic adherence monitoring devices in children with asthma: a mixed-methods study." BMJ Open Respiratory Research 7, no. 1 (November 2020): e000589. http://dx.doi.org/10.1136/bmjresp-2020-000589.

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IntroductionAdherence monitoring to inhaled corticosteroids is an essential component of asthma management. Electronic monitoring devices (EMD) provide objective data on date, time and number of actuations. However, most give no information on inhalation. Novel EMD (NEMD) platforms have the potential to monitor both activation and inhalation.AimTo assess the feasibility of NEMDs, in terms of usability, acceptability to patients and healthcare professionals and accuracy.MethodsThis was an open-label, prospective, mixed-methods, pragmatic randomised study. Children with asthma attending specialist tertiary care were randomised to one of four NEMD: Remote Directly Observed Therapy (R-DOT), Hailie Smartinhaler, INhaler Compliance Assessment device (INCA) and the Rafi-tone App. Following monitoring, participants were invited to focus groups or one-to-one interviews. Usability and acceptability were evaluated using themes identified from the focus groups and interviews. Adherence accuracy was determined using adherence data from each NEMD.ResultsThirty-five children were recruited; 18 (51%), (11 males, median age 13.5 (7–16) years) completed monitoring, 14 (78%) provided feedback. Participants identified various features such as ease of use and minimal effort as desirable criteria for an NEMD. The Hailie and INCA fulfilled these criteria and were able to record both actuation and inhalation. Negative themes included a ‘Big Brother’ effect and costs.ConclusionThere was no ‘one size fits all’, as participants identified advantages and disadvantages for each NEMD. Devices that can easily calculate adherence to activation and inhalation have the potential to have greatest utility in clinical practice. Each NEMD has different functionality and therefore choice of platform should be determined by the needs of the patient and healthcare professional.

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3

SHENG, NI, and SHAOFAN LI. "A MULTI-SCALE NONEQUILIBRIUM MOLECULAR DYNAMICS ALGORITHM AND ITS APPLICATIONS." International Journal of Applied Mechanics 01, no. 03 (September 2009): 405–20. http://dx.doi.org/10.1142/s1758825109000289.

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In this paper, we introduce a multi-scale nonequilibrium molecular dynamics (MS-NEMD) model that is capable of simulating nano-scale thermal–mechanical interactions. Recent simulation results using the MS-NEMD model are presented. The MS-NEMD simulation generalises the nonequilibrium molecular dynamics (NEMD) simulation to the setting of concurrent multi-scale simulation. This multi-scale framework is based on a novel concept of multi-scale canonical ensemble. Under this concept, each coarse scale finite element (FE) node acts as a thermostat, while the atoms associated with each node are assumed to be in a local equilibrium state within one coarse scale time step. The coarse scale mean field is solved by the FE method based on a coarse-grained thermodynamics model; whereas in the fine scale the NEMD simulation is driven by the random force that is regulated by the inhomogeneous continuum filed through a distributed Nośe–Hoover thermostat network. It is shown that the fine scale distribution function is canonical in the sense that it obeys a drifted local Boltzmann distribution.

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4

Gong, Bo-Zhi, Bing-Jian Zhang, and Hui Zhang. "NEMD study for supercavitation mechanism with underwater object." Physics Letters A 372, no. 47 (November 2008): 7063–67. http://dx.doi.org/10.1016/j.physleta.2008.10.024.

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5

Rosario, J., M. S. Medow, H. E. Bostwick, M. S. Halata, S. Berezin, and S. M. Schwarz. "123 NONSPECIFIC ESOPHAGEAL MOTILITY DISORDERS (NEMD) IN CHILDREN." Journal of Pediatric Gastroenterology and Nutrition 19, no. 3 (October 1994): 360. http://dx.doi.org/10.1097/00005176-199410000-00135.

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6

Grmela, Miroslav. "Coupling between microscopic and macroscopic dynamics in NEMD." Physics Letters A 174, no. 1-2 (March 1993): 59–65. http://dx.doi.org/10.1016/0375-9601(93)90542-8.

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7

Macgowan, David, and Denis J. Evans. "A comparison of NEMD algorithms for thermal conductivity." Physics Letters A 117, no. 8 (September 1986): 414–16. http://dx.doi.org/10.1016/0375-9601(86)90009-5.

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8

Yu, Shi, Ruizhi Chu, Xiao Li, Guoguang Wu, and Xianliang Meng. "Nonequilibrium Molecular Dynamics Simulations of Coal Ash." Energies 14, no. 1 (December 22, 2020): 11. http://dx.doi.org/10.3390/en14010011.

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Both molecular dynamics (MD) and nonequilibrium molecular dynamics (NEMD) simulations were performed to simulate coal ashes using the Guillot-Sator model in this work. The structural and transport properties of coal ashes at high temperatures have been obtained. Superheating of coal ash system with anorthite crystal structure initial configuration has been observed for MD simulation which explains the discrepancy between previous MD simulation results and FactSage thermochemical calculations. The fluxing effects of both calcium oxide and sodium oxide have been investigated systematically through MD and NEMD simulations. Moreover, the viscosities of coal ash systems have been computed by two methods: (1) Stokes-Einstein equation; (2) NEMD simulations. Estimations of viscosities for various coal ash systems based on Stokes-Einstein equation exhibit a strong temperature dependence of viscosity, which agrees with previous experimental results. On the other hand, NEMD simulation results that showed a strong shear-thinning feature, failed to reproduce this strong temperature dependence of viscosity, possibly due to the short simulation time. Nevertheless, NEMD simulations not only provide us detailed information about atoms dynamics under shear, but also allow us to model the coal ash system far from equilibrium which cannot be accessed by thermodynamics calculation using software like FactSage.

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9

TSUI, PO-HSIANG, CHIEN-CHENG CHANG, and NORDEN E. HUANG. "NOISE-MODULATED EMPIRICAL MODE DECOMPOSITION." Advances in Adaptive Data Analysis 02, no. 01 (January 2010): 25–37. http://dx.doi.org/10.1142/s1793536910000410.

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The empirical mode decomposition (EMD) is the core of the Hilbert–Huang transform (HHT). In HHT, the EMD is responsible for decomposing a signal into intrinsic mode functions (IMFs) for calculating the instantaneous frequency and eventually the Hilbert spectrum. The EMD method as originally proposed, however, has an annoying mode mixing problem caused by the signal intermittency, making the physical interpretation of each IMF component unclear. To resolve this problem, the ensemble EMD (EEMD) was subsequently developed. Unlike the conventional EMD, the EEMD defines the true IMF components as the mean of an ensemble of trials, each consisting of the signal with added white noise of finite, not infinitesimal, amplitude. In this study, we further proposed an extension and alternative to EEMD designated as the noise-modulated EMD (NEMD). NEMD does not eliminate mode but intensify and amplify mixing by suppressing the small amplitude signal but the larger signals would be preserved without waveform deformation. Thus, NEMD may serve as a new adaptive threshold amplitude filtering. The principle, algorithm, simulations, and applications are presented in this paper. Some limitations and additional considerations of using the NEMD are also discussed.

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10

Gu, Kai, Charles B. Watkins, and Joel Koplik. "Atomistic hybrid DSMC/NEMD method for nonequilibrium multiscale simulations." Journal of Computational Physics 229, no. 5 (March 2010): 1381–400. http://dx.doi.org/10.1016/j.jcp.2009.10.035.

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11

Grmela, Miroslav. "Coupling between microscopic and macroscopic dynamics in NEMD. II." Physics Letters A 182, no. 2-3 (November 1993): 270–76. http://dx.doi.org/10.1016/0375-9601(93)91070-l.

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12

Gong, Bo-Zhi, Bing-Jian Zhang, Xing Qin, and Hui Zhang. "NEMD simulation for obstructed methane flow in mica pore." Chemical Physics 331, no. 2-3 (January 2007): 207–12. http://dx.doi.org/10.1016/j.chemphys.2006.10.010.

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13

Liu, Ya Dong, Ke Dong Bi, Yun Fei Chen, and Min Hua Chen. "Thermal Transport through Solid-Solid Interface with an Interlayer." Key Engineering Materials 483 (June 2011): 750–54. http://dx.doi.org/10.4028/www.scientific.net/kem.483.750.

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Nonequilibrium molecular dynamics (NEMD) approach is developed to investigate the thermal transport across a solid-solid interface between two different materials with an interlayer around it. The effects of system size and the interlayer material’s properties on the interface thermal resistance are considered in our model. The NEMD simulations show that the addition of an interlayer between two highly dissimilar lattices depresses the interface thermal resistance effectively. Meanwhile, the effective thermal conductivity along the direction of heat flux is enhanced with the increasing system temperature. Moreover, the interface thermal resistance after including an interlayer does not depend strongly on the simulation system size.

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14

Velioglu, Sadiye, and Seda Keskin. "Simulation of H2/CH4 mixture permeation through MOF membranes using non-equilibrium molecular dynamics." Journal of Materials Chemistry A 7, no. 5 (2019): 2301–14. http://dx.doi.org/10.1039/c8ta10167a.

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15

Niether, Doreen, Silvia Di Lecce, Fernando Bresme, and Simone Wiegand. "Unravelling the hydrophobicity of urea in water using thermodiffusion: implications for protein denaturation." Physical Chemistry Chemical Physics 20, no. 2 (2018): 1012–20. http://dx.doi.org/10.1039/c7cp05843h.

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16

PERRONACE, A., J. M. SIMON, B. ROUSSEAU, and G. CICCOTTI. "Flux expressions and NEMD perturbations for models of semi-flexible molecules." Molecular Physics 99, no. 13 (July 10, 2001): 1139–49. http://dx.doi.org/10.1080/00268970110042839.

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17

Fujiwara, K., M. Daimo, Y. Ueki, T. Ohara, and M. Shibahara. "Thermal conductivity of nanofluids: A comparison of EMD and NEMD calculations." International Journal of Heat and Mass Transfer 144 (December 2019): 118695. http://dx.doi.org/10.1016/j.ijheatmasstransfer.2019.118695.

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18

Zhang, Xingli, Jinglan Zhang, and Ming Yang. "The effects of Stone–Wales defects on the thermal properties of bilayer armchair graphene nanoribbons." RSC Advances 10, no. 33 (2020): 19254–57. http://dx.doi.org/10.1039/d0ra02480e.

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We investigate the influence of Stone–Wales (S–W) defects on the thermal properties of bilayer graphene nanoribbons (BGNRs) with armchair edges by nonequilibrium molecular dynamics simulations (NEMD).

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19

Yong, X., and L. T. Zhang. "Examining different NEMD methods in simulating nanoscale fluid at high shear rates." Proceedings of the Institution of Mechanical Engineers, Part N: Journal of Nanoengineering and Nanosystems 224, no. 1-2 (March 2010): 19–29. http://dx.doi.org/10.1177/1740349911401144.

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20

Jesudason, Christopher Gunaseelan. "The Clausius inequality: Implications for non-equilibrium thermodynamic steady states with NEMD corroboration." Nonlinear Analysis: Theory, Methods & Applications 63, no. 5-7 (November 2005): e541-e553. http://dx.doi.org/10.1016/j.na.2005.02.078.

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21

Baranyai, András, and Denis J. Evans. "NEMD investigation of the rheology of oblate molecules: shear flow in liquid benzene." Molecular Physics 71, no. 4 (November 1990): 835–41. http://dx.doi.org/10.1080/00268979000102141.

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22

Berker, Ali, Simon Chynoweth, Ulfert C. Klomp, and Yanos Michopoulos. "Non-equilibrium molecular dynamics (NEMD) simulations and the rheological properties of liquid n-hexadecane." Journal of the Chemical Society, Faraday Transactions 88, no. 13 (1992): 1719. http://dx.doi.org/10.1039/ft9928801719.

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23

Evans, W. A. B., and C. J. Ojeda. "NEMD “q-kick response” method for the evaluation of the dynamic liquid structure factor." Journal of Molecular Liquids 54, no. 4 (December 1992): 297–309. http://dx.doi.org/10.1016/0167-7322(92)80039-k.

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24

Kamberoglou, D., L. Kafadaris, V. Doulgeroglou, V. Tzias, G. Mylonas, and M. Lagoudakis. "Idiopathic and gastrosophageal reflux (GER) associated nonspecific esophageal motor disorder (NEMD): A manometric study." Gastroenterology 108, no. 4 (April 1995): A625. http://dx.doi.org/10.1016/0016-5085(95)26813-8.

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25

Ding, Yongjie, Baoshan Huang, and Xiang Shu. "Modeling Shear Viscosity of Asphalt through Nonequilibrium Molecular Dynamics Simulation." Transportation Research Record: Journal of the Transportation Research Board 2672, no. 28 (August 22, 2018): 235–43. http://dx.doi.org/10.1177/0361198118793316.

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This paper investigates a quantifiable relationship between the chemical composition and the shear viscosity of the asphalt binder through the nonequilibrium molecular dynamics (NEMD) simulation. The fix Deform and fix NVT/SLLOD ensembles were used to perform a shear effect on the model. The relationship between the shear viscosity and the microstructure characteristics of the asphalt model was studied. The results indicated that the asphalt model exhibited shear thinning as the strain rate increases. The effects of energy and chemical structure (molecular weight, aromatic carbon and heteroatom percentage) on shear viscosity were studied from the perspective of microstructure. The results showed that the larger fused aromatic ring core caused a nonlinear relationship between viscosity and strain rate. The viscosity of the asphalt model increased with the molecular weight, the percentage of aromatic carbon and heteroatoms. The molecular weight had a greater effect on viscosity than aromatic carbon and heteroatom percentage. Considering energy variations with strain rate and chemical structure, the NEMD method can be used to predict the behavior of the asphalt molecules under shear strain at a certain level.

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26

Chen, Wei-Jen, and I.-Ling Chang. "A Thermal Transport Study of Branched Carbon Nanotubes with Cross and T-Junctions." Applied Sciences 11, no. 13 (June 25, 2021): 5933. http://dx.doi.org/10.3390/app11135933.

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This study investigated the thermal transport behaviors of branched carbon nanotubes (CNTs) with cross and T-junctions through non-equilibrium molecular dynamics (NEMD) simulations. A hot region was created at the end of one branch, whereas cold regions were created at the ends of all other branches. The effects on thermal flow due to branch length, topological defects at junctions, and temperature were studied. The NEMD simulations at room temperature indicated that heat transfer tended to move sideways rather than straight in branched CNTs with cross-junctions, despite all branches being identical in chirality and length. However, straight heat transfer was preferred in branched CNTs with T-junctions, irrespective of the atomic configuration of the junction. As branches became longer, the heat current inside approached the values obtained through conventional prediction based on diffusive thermal transport. Moreover, directional thermal transport behaviors became prominent at a low temperature (50 K), which implied that ballistic phonon transport contributed greatly to directional thermal transport. Finally, the collective atomic velocity cross-correlation spectra between branches were used to analyze phonon transport mechanisms for different junctions. Our findings deeply elucidate the thermal transport mechanisms of branched CNTs, which aid in thermal management applications.

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27

Cottone, Grazia, Gianluca Lattanzi, Giovanni Ciccotti, and Ron Elber. "Multiphoton Absorption of Myoglobin–Nitric Oxide Complex: Relaxation by D-NEMD of a Stationary State." Journal of Physical Chemistry B 116, no. 10 (March 6, 2012): 3397–410. http://dx.doi.org/10.1021/jp212148x.

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28

Hargus, Cory, Katherine Klymko, Jeffrey M. Epstein, and Kranthi K. Mandadapu. "Time reversal symmetry breaking and odd viscosity in active fluids: Green–Kubo and NEMD results." Journal of Chemical Physics 152, no. 20 (May 29, 2020): 201102. http://dx.doi.org/10.1063/5.0006441.

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29

Matsubara, Hiroki, Gota Kikugawa, Mamoru Ishikiriyama, Seiji Yamashita, and Taku Ohara. "Equivalence of the EMD- and NEMD-based decomposition of thermal conductivity into microscopic building blocks." Journal of Chemical Physics 147, no. 11 (September 21, 2017): 114104. http://dx.doi.org/10.1063/1.4990593.

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30

Travis, Karl P., and Keith E. Gubbins. "Transport Diffusion of Oxygen−Nitrogen Mixtures in Graphite Pores: A Nonequilibrium Molecular Dynamics (NEMD) Study†." Langmuir 15, no. 18 (August 1999): 6050–59. http://dx.doi.org/10.1021/la981465u.

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31

Yeganegi, Saeed, and Masoud Darvish Ganji. "Dependence of thermal diffusion factor of binary mixtures to the thermodynamic state by NEMD simulation." Chemical Physics 318, no. 3 (November 2005): 171–79. http://dx.doi.org/10.1016/j.chemphys.2005.06.005.

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32

Zhang, Haizhong, and James F. Ely. "AUA model NEMD and EMD simulations of the shear viscosity of alkane and alcohol systems." Fluid Phase Equilibria 217, no. 1 (March 2004): 111–18. http://dx.doi.org/10.1016/j.fluid.2003.11.002.

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33

Daniel, Mathews, and Jeetu S Babu. "Equilibrium Molecular Dynamics Investigation of Fluid Slip in Nanoscale Channels." International Journal of Engineering & Technology 7, no. 3.27 (August 15, 2018): 8. http://dx.doi.org/10.14419/ijet.v7i3.27.17641.

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Interfacial hydrodynamic slip is an importantfactor while considering fluid flow through nanochannels. Various studies have been done both in NEMD and EMD to study the fluid slippage over solid surface. Molecular Dynamics Study of Fluid Solid Interfacial Slip and its Effect on Aerodynamic Drag[1] is one such example where dependence of slip and the drag properties are studied. In this paper we try to examine different types of surface roughness affects the fluid slip with MD simulation of poiseuille flow.

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34

Khadem, Masoud H., and Aaron P. Wemhoff. "Comparison of Green–Kubo and NEMD heat flux formulations for thermal conductivity prediction using the Tersoff potential." Computational Materials Science 69 (March 2013): 428–34. http://dx.doi.org/10.1016/j.commatsci.2012.12.016.

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35

Zhang, Xingli, and Guoqiang Wu. "Effect of Strain on Thermal Conductivity of Si Thin Films." Journal of Nanomaterials 2016 (2016): 1–5. http://dx.doi.org/10.1155/2016/4984230.

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Nonequilibrium molecular dynamics (NEMD) simulations are employed to gain an understanding of the effect of strain on the thermal conductivity of Si thin films. The analysis shows that the strain has an appreciable influence on the thermal conductivity of Si thin films. The thermal conductivity decreases as the tensile strain increases and increases as the compressive strain increases. The decrease of the phonon velocities and surface reconstructions generated under strain could explain well the effects of strain on the thermal conductivity of Si thin films.

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36

Mehri, Ali, Maryam Jamaati, and Moslem Moradi. "The effect of imposed temperature difference on thermal conductivity in armchair single-walled carbon nanotube." International Journal of Modern Physics C 26, no. 09 (June 22, 2015): 1550105. http://dx.doi.org/10.1142/s0129183115501053.

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Thermal conductivity of carbon nanotubes depends on various factors. The simulation of heat transport in armchair single-walled carbon nanotube by direct nonequilibrium molecular dynamics (NEMD) method employing Tersoff–Brenner potential indicates that, thermal conductivity decreases with increase in temperature difference between two ends of the tube. Increasing the imposed temperature differential along the tube axis, leads to domination of Umklapp scattering and impacts the heat transport. The applied temperature difference does not influence the behavior of thermal conductivity vs. tube length, diameter and temperature, but changes its value.

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37

Wang, Kun, Shifang Xiao, Meng Liu, Huiqiu Deng, Wenjun Zhu, and Wangyu Hu. "Shock Waves Propagation and Phase Transition in Single Crystal Iron under Ramp Compression: Large Scale Parallel NEMD Simulations." Procedia Engineering 61 (2013): 122–29. http://dx.doi.org/10.1016/j.proeng.2013.07.104.

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38

Orlandini, Sergio, Simone Meloni, and Giovanni Ciccotti. "Hydrodynamics from statistical mechanics: combined dynamical-NEMD and conditional sampling to relax an interface between two immiscible liquids." Physical Chemistry Chemical Physics 13, no. 29 (2011): 13177. http://dx.doi.org/10.1039/c1cp20778d.

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39

Desgranges, Caroline, and Jerome Delhommelle. "Accurate determination of normal stress differences via transient-time correlation function – non-equilibrium molecular dynamics (TTCF–NEMD) simulations." Molecular Simulation 35, no. 5 (April 2009): 405–8. http://dx.doi.org/10.1080/08927020802575598.

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40

Shi, Jing Hui, Guang Yang, Xia Long Li, and Xi Huang. "Interfacial Thermal Resistance and Thermal Rectification in Graphene with Geometric Variations of Doped Nitrogen: A Molecular Dynamics Study." Advanced Materials Research 1081 (December 2014): 338–42. http://dx.doi.org/10.4028/www.scientific.net/amr.1081.338.

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Using classical non-equilibrium molecular dynamics simulations (NEMD), the interfacial thermal resistance and thermal rectification of nitrogen-doped zigzag graphene (NDZG) are investigated. Two different structural models about nitrogen-doped graphene are constructed. It is found that the interfacial thermal resistance at the location of nitrogen-doping causes severe reduction in thermal conductivity of the NDZG. Thermal rectification of the triangular single-nitrogen-doped graphene (SNDG) decreases with increasing temperature. However, thermal rectification is not detected in the parallel various–nitrogen-doped graphene (VNDG). These results suggest that SNDG might be a promising structure for thermal device.

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41

Cui, Xiandai, Jiaoqun Zhu, Hong Xu, Xiaomin Cheng, and Weibing Zhou. "Physical properties of high-temperature solid alkali chlorides by molecular dynamics simulation using a recent EIM interatomic potential." International Journal of Modern Physics B 33, no. 10 (April 20, 2019): 1950088. http://dx.doi.org/10.1142/s0217979219500887.

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Thermophysical properties of phase change material NaCl and KCl were calculated using molecular dynamics (MD) simulations and a recent EIM interatomic potential. Density, thermal expansion coefficient, specific heat capacity were computed using equilibrium MD (EMD) simulations. The results are very close to the experimental values. The thermal conductivity was computed using two non-equilibrium MD (NEMD) methods and the results were compared with the experimental data. They appear to be relatively reasonable. Binary NaCl/KCl systems have also been investigated. The specific heat capacity with different compositions are calculated. They are very close with recent experimental results.

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42

Iwata, T., and K. Shintani. "Thermal Rectification Characteristics of Graphene Nanoribbons of Asymmetric Geometries." MRS Advances 2, no. 1 (December 19, 2016): 15–20. http://dx.doi.org/10.1557/adv.2016.623.

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ABSTRACTThe rectification of heat in graphene nanoribbons (GNRs) of asymmetric geometries is investigated by means of nonequilibrium molecular dynamics (NEMD). Two kinds of geometries of GNRs are addressed; a trapezoidal or T-shaped step is inserted halfway through a GNR in its longitudinal direction. The thermal conductivities (TCs) of the GNRs in the two longitudinal directions, forward and backward, are calculated making their width and temperature change. It is revealed that the thermal rectification ratio (TRR) of T-shaped GNRs are larger than those of trapezoidal GNRs and that the characteristics of heat transport in such asymmetric GNRs can be understood by considering the local phonon density of states (DOSs).

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43

Ma, Lian Xiang, Yuan Zheng Tang, and Yan He. "Thermal Conductivity of Solid Argon Nano-Films from Molecular Dynamics Simulations." Advanced Materials Research 221 (March 2011): 598–603. http://dx.doi.org/10.4028/www.scientific.net/amr.221.598.

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Thermal conductivity of L-J potential solid argon nano-films is calculated by equilibrium molecular dynamics (EMD) and nonequilibrium molecular dynamics (NEMD) simulations in the temperature range from 30K to 80K. A LAMMPS computer program has been modified based on classical molecular dynamics. It can be directly used to calculate the thermal conductivity of nano-films in the direction perpendicular to the film plane. Thermal conductivity calculated from this program is compared with experimental data. It is found that this computer program is competent to calculate the thermal conductivity of solid nano-films. It is also found that thermal conductivity is dependent on the simulation temperature and film thickness.

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44

Zhang, Tong, Baoying Shen, and Xinghua Shi. "“Crawling” on the self-assembly system: A molecular simulation of peptide position adjusting over self-assembly block." MATEC Web of Conferences 189 (2018): 02002. http://dx.doi.org/10.1051/matecconf/201818902002.

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By combining non-equilibrium molecular dynamics(NEMD), umbrella sampling, and weighted histogram analysis method(WHAM), we calculated the potential of mean force of histidine peptide moving over a self-assembly structure. The reaction coordinate is along the main chain direction of the histidine peptide in the self-assembly structure. It is found that the energy needed for the histidine peptide with 3 and 5 residues while moving along the reaction coordinate is around -2.2 kCal/mol and -7.4 kCal/mol, respectively. And the histidine peptide crawls along the reaction coordinate, performing a snake-like movement. This result could illustrate how histidine peptide adjusts its position during self-assembly process.

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45

Wang, Bin, Qiu Ying Chang, and Kai Gao. "SYNERGISTIC TRIBOLOGICAL PROPERTIES OF SYNTHETIC MAGNESIUM SILICATE HYDROXIDE COMBINED WITH AMPHIPHILIC MOLECULES." Facta Universitatis, Series: Mechanical Engineering 17, no. 1 (March 28, 2019): 65. http://dx.doi.org/10.22190/fume190120009w.

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This paper reports the synthesis of magnesium silicate hydroxide (MSH) nanoparticles and their synergistic tribological properties combined with amphiphilic molecules (AMs) as additives in base oil. This combination reduces wear losses substantially due to the formation of a double well-arranged molecular layer or tribofilm on the rubbing surfaces under certain test conditions. From the results of nonequilibrium molecular dynamics (NEMD) simulations, lamellate MSH nanoparticles provide a medium for the adsorption of AMs thus further decreasing the contact of rough peaks. In addition, with the increase of load, a tribofilm containing element Mg, Si, O forms on the worn surfaces and greatly improves the anti-wear property of base oil.

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46

Das, D. K., and Jit Sarkar. "Multiscale modeling of thermal properties of silicene using molecular dynamics." Modern Physics Letters B 32, no. 27 (September 27, 2018): 1850331. http://dx.doi.org/10.1142/s0217984918503311.

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Silicene sheet is prepared by atomistic multiscale modeling using molecular dynamics (MD) simulations to evaluate thermal properties of silicene at different temperatures and variable sample sizes. In this paper, by MD simulation study, we have estimated coefficient of linear and surface expansion between a temperature range from 318 K to 398 K, specific heat at constant volume and pressure, melting point, heat of fusion and thermal conductivity of silicene at different sample sizes by both equilibrium molecular dynamics (EMD) and non-equilibrium molecular dynamics (NEMD) approaches. The presented multiscale modeling approaches could guide experimental studies to design silicene sheet with required thermal properties for operation under specific conditions.

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Korsten, Mark, Christina Yen, Gregory J. Schilero, Mladen Jecmenica, William Bauman, and Miroslav Radulovic. "Sa1321 The Incidence of Nonspecific Esophageal Motility Disorders (NEMD) in Persons With Spinal Cord Injury Compared to Able-Bodied Controls." Gastroenterology 144, no. 5 (May 2013): S—262. http://dx.doi.org/10.1016/s0016-5085(13)60926-9.

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Blanco-Díaz, Edgar G., Erik A. Vázquez-Montelongo, G. Andrés Cisneros, and Edgar Omar Castrejón-González. "Computational investigation of non-covalent interactions in 1-butyl 3-methylimidazolium/bis(trifluoromethylsulfonyl)imide [bmim][Tf2N] in EMD and NEMD." Journal of Chemical Physics 148, no. 5 (February 7, 2018): 054303. http://dx.doi.org/10.1063/1.5017987.

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He, Jie, Xiao Jin Zhang, Zhi Tao, Ye Xin Xu, and Xi Wu. "Thermal Performance Analysis of the Molecular Linkers in the Carbon Nanotube Composites under Stress Conditions." Advanced Materials Research 699 (May 2013): 179–83. http://dx.doi.org/10.4028/www.scientific.net/amr.699.179.

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The influence of the stress type, stress size and polymer chain number on the thermal performance of the molecular linker was investigated by the nonequilibrium molecular dynamics method (NEMD). The results demonstrate that the thermal conductivity of molecular linker first increases and then decreases with an increment in tension because of the interaction between the phonon mean free path and spectrum red-shifted of the molecular linker. While the molecular linker is in compression, the thermal conductivity is linear relationship with the magnitude of the force. With the length compressed to 90%, the thermal conductivity can be decreased 70% maximally. Moreover, increasing the polymer chain number can improve effectively the thermal performance and the anti-deformation ability of the molecular linker.

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Jia, K., H. H. Zhang, X. Q. Fan, X. P. Jiang, and S. Liu. "Research on Flow in Microchannels with Lotus Effect Coating by Molecular Dynamics Simulation." Key Engineering Materials 339 (May 2007): 252–56. http://dx.doi.org/10.4028/www.scientific.net/kem.339.252.

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In this paper, nonequilibrim molecular dynamics (NEMD) was used to simulate liquid flow in microchannels with ‘lotus effect’ coating. Without considering atomic structure and long-range interaction, we have been dedicated in establishing a two-dimensional geometric model based on the coating and studying the behavior of liquid near the inner surfaces of ‘lotus effect’ microchannels. The shape of a single pattern in the coating and the thickness of one microchannel were varied to study the influences of these parameters on velocity profile of liquid in the flow direction, the maximum of this velocity, and its position perpendicular to flow direction. The proper conditions which made the velocity slip of liquid near the boundary layer of microchannels maximum and liquid move most fast were decided.

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