Size-dependent elastic properties of Ni nanofilms by molecular dynamics simulation

Size-dependent elastic properties of Ni nanofilms are investigated by molecular dynamics ( MD) simulations with embedded atom method (EAM). The surface effects are considered by calculating the surface relaxation, surface energy, and surface stress. The Young's modulus and yield stress are obtained as functions of thickness and crystallographic orientation. It is shown that the surface relaxation has important effects on the the elastic properties at nanoscale. When the surface relaxation is outward, the Young's modulus decreases with the film thickness decreasing, and vice versa. The results also show that the yield stresses of the films increase with the films becoming thinner. With the thickness of the nanofilms decreasing, the surface effects on the elastic properties become dominant.

Atomistic Simulation On Size-Dependent Yield Strength And Defects Evolution Of Metal Nanowires

A simple derivation based on continuum mechanics is given, which shows the surface stress is critical for yield strength at ultra-small scales. Molecular dynamics (MD) simulations with modified embedded atom method (MEAM) are employed to investigate the mechanical behaviors of single-crystalline metal nanowires under tensile loading. The calculated yield strengths increasing with the decrease of the cross-sectional area of the nanowires are in accordance with the theoretical prediction. Reorientation induced by stacking faults is observed at the nanowire edge. In addition. the mechanism of yielding is discussed in details based on the snapshots of defects evolution. The nanowires in different crystallographic orientations behave differently in stretching deformation. This study on the plastic properties of metal nanowires will be helpful to further understanding of the mechanical properties of nanomaterials. (C) 2009 Elsevier B.V. All rights reserved.

A comparative study of Young's modulus of single-walled carbon nanotube by CPMD, MD, and first principle simulations

Carbon nanotubes (CNTs), due to their exceptional magnetic, electrical and mechanical properties, are promising candidates for several technical applications ranging from nanoelectronic devices to composites. Young's modulus holds the special status in material properties and micro/nano-electromechanical systems (MEMS/NEMS) design. The excellently regular structures of CNTs facilitate accurate simulation of CNTs' behavior by applying a variety of theoretical methods. Here, three representative numerical methods, i.e., Car-Parrinello molecular dynamics (CPMD), density functional theory (DFT) and molecular dynamics (MD), were applied to calculate Young's modulus of single-walled carbon nanotube (SWCNT) with chirality (3,3). The comparative studies showed that the most accurate result is offered by time consuming DFT simulation. MID simulation produced a less accurate result due to neglecting electronic motions. Compared to the two preceding methods the best performance, with a balance between efficiency and precision, was deduced by CPMD.

Thermal energy minimisation in papermaking via MD control approach

This paper reports the application of Advanced Process Control (APC) techniques for improving the thermal energy efficiency of a paperboard-making process by regulating the Machine Direction (MD) profile of the basis weight and moisture content of the paper-board. A Model Predictive Controller (MPC) is designed so that the sheet moisture and basis weight tracking errors along with variations of the sheet moisture and basis weight are reduced. Also, the drainage is maximised through improved wet-end stability which can facilitate driving the sheet moisture set-point closer to its upper specification limit over time. It is shown that the proposed strategy can result in reducing steam usage by 8-10%. A simulation study based on a UK board machine is presented to show the effectiveness of the proposed technique. © 2011 Intl Journal of Adv Mechatr.

Coherent design methodology using modelling, simulation and optimisation

There is an increasing demand for optimising complete systems and the devices within that system, including capturing the interactions between the various multi-disciplinary (MD) components involved. Furthermore confidence in robust solutions is esential. As a consequence the computational cost rapidly increases and in many cases becomes infeasible to perform such conceptual designs. A coherent design methodology is proposed, where the aim is to improve the design process by effectively exploiting the potential of computational synthesis, search and optimisation and conventional simulation, with a reduction of the computational cost. This optimization framework consists of a hybrid optimization algorithm to handles multi-fidelity simulations. Simultaneously and in order to handles uncertainty without recasting the model and at affordable computational cost, a stochastic modelling method known as non-intrusive polynomial chaos is introduced. The effectiveness of the design methodology is demonstrated with the optimisation of a submarine propulsion system.

Molecular dynamics simulation of sub-transition for polyethersulfone

Molecular dynamics (MD) simulations of a polyethersulfone (PES) chain are carried out in the amorphous state by using the Dreiding 2.21 force field at four temperatures. Two types of molecular motion, i.e, rotations of phenylene rings and torsions of large segments containing two oxygen atoms, two sulfur atoms, and five phenylene rings on the backbone, are simulated. The modeling results show that the successive phenylene rings should be in-phase cooperative rotations, whereas the successive large segments should be out-of-phase cooperative torsions. By calculating the diffusion coefficient for the phenylene ring rotations, it is found that this rotation contributes to the beta -transition of PES.

Phase transition temperature of HPT(2,3,6,7,10,11-hexa-n-pentyloxytriphenylene) from molecule dynamic simulation

Molecule dynamics simulation was used on HPT(2,3,6,7,10,11-hexa-n-pentyloxytriphenylene), which is a discotic Liquid crystal. From analyzing the energy and displacement varying with the temperature, the phase transition temperature of PM6MPP can be predicted. The deviations of T-g, T-m and T-i due to the MD time scale are small enough that it should be possibly used to predict the material properties especially when more powerful computers are available.

Emergency Department Efficiency in an Academic Hospital: A Simulation Study

Gemstone Team HOPE (Hospital Optimal Productivity Enterprise)

ANALYSIS AND SIMULATION OF ENERGY USE AND COST AT A MUNICIPAL WASTEWATER TREATMENT PLANT

The cost of electricity, a major operating cost of municipal wastewater treatment plants, is related to influent flow rate, power price, and power load. With knowledge of inflow and price patterns, plant operators can manage processes to reduce electricity costs. Records of influent flow, power price, and load are evaluated for Blue Plains Advanced Wastewater Treatment Plant. Diurnal and seasonal trends are analyzed. Power usage is broken down among treatment processes. A simulation model of influent pumping, a large power user, is developed. It predicts pump discharge and power usage based on wet-well level. Individual pump characteristics are tested in the plant. The model accurately simulates plant inflow and power use for two pumping stations [R2 = 0.68, 0.93 (inflow), R2 =0.94, 0.91(power)]. Wet-well stage-storage relationship is estimated from data. Time-varying wet-well level is added to the model. A synthetic example demonstrates application in managing pumps to reduce electricity cost.

Simulating the Swissair flight 111 in-flight fire using the CFD fire simulation software SMARTFIRE

At 8.18pm on 2 September 1998, Swissair Flight 111 (SR 111), took off from New York’s JFK airport bound for Geneva, Switzerland. Tragically, the MD-11 aircraft never arrived. According to the crash investigation report, published on 27 March 2003, electrical arcing in the ceiling void cabling was the most likely cause of the fire that brought down the aircraft. No one on board was aware of the disaster unfolding in the ceiling of the aircraft and, when a strange odour entered the cockpit, the pilots thought it was a problem with the air-conditioning system. Twenty minutes later, Swissair Flight 111 plunged into the Atlantic Ocean five nautical miles southwest of Peggy’s Cove, Nova Scotia, with the loss of all 229 lives on board. In this paper, the Computational Fluid Dynamics (CFD) analysis of the in-flight fire that brought down SR 111 is described. Reconstruction of the wreckage disclosed that the fire pattern was extensive and complex in nature. The fire damage created significant challenges to identify the origin of the fire and to appropriately explain the heat damage observed. The SMARTFIRE CFD software was used to predict the “possible” behaviour of airflow as well as the spread of fire and smoke within SR 111. The main aims of the CFD analysis were to develop a better understanding of the possible effects, or lack thereof, of numerous variables relating to the in-flight fire. Possible fire and smoke spread scenarios were studied to see what the associated outcomes would be. This assisted investigators at Transportation Safety Board (TSB) of Canada, Fire & Explosion Group in assessing fire dynamics for cause and origin determination.