Imposing Field Boundary Conditions in MD Simulation of Fluids: Optimal Particle Controller and Buffer Zone Feedback

1998 ◽  
Vol 538 ◽  
Author(s):  
Ju Li ◽  
Dongyi Liao ◽  
Sidney Yip

AbstractWe formulate a method for imposing continuous field boundary conditions on an MD simulation with little or no disturbance to its dynamics. Our approach combines the previously developed thermodynamic field estimator, which extracts macroscopic fields from particle data, with a novel procedure, optimal in the sense of least disturbance, for imposing prescribed continuum field boundary conditions on the atomistic system. By means of feedback control and assuming molecular chaos in fluids, that disturbance can further be eliminated entirely, thus providing an exact solution for general steady-state fluid problems, where the desired fields at the real boundary is achieved by adjusting actions in a region separated from the real boundary by a buffer zone.

2007 ◽  
Vol 266 ◽  
pp. 39-47 ◽  
Author(s):  
Alexander V. Evteev ◽  
Elena V. Levchenko ◽  
Irina V. Belova ◽  
Graeme E. Murch

The shrinkage via the vacancy mechanism of a mono–atomic nanotube is described. Using Gibbs–Thomson boundary conditions an exact solution is obtained of the kinetic equation in quasi steady–state at the linear approximation. A collapse time as a function of the size of a nanotube is determined. Kinetic Monte Carlo simulation is used to test the analytical analysis.


2021 ◽  
pp. 108128652199641
Author(s):  
Mikhail D Kovalenko ◽  
Irina V Menshova ◽  
Alexander P Kerzhaev ◽  
Guangming Yu

We construct exact solutions of two inhomogeneous boundary value problems in the theory of elasticity for a half-strip with free long sides in the form of series in Papkovich–Fadle eigenfunctions: (a) the half-strip end is free and (b) the half-strip end is firmly clamped. Initially, we construct a solution of the inhomogeneous problem for an infinite strip. Subsequently, the corresponding solutions for a half-strip are added to this solution, whereby the boundary conditions at the end are satisfied. The Papkovich orthogonality relation is used to solve the inhomogeneous problem in a strip.


Author(s):  
D. Keith Walters ◽  
Greg W. Burgreen ◽  
Robert L. Hester ◽  
David S. Thompson ◽  
David M. Lavallee ◽  
...  

Computational fluid dynamics (CFD) simulations were performed for unsteady periodic breathing conditions, using large-scale models of the human lung airway. The computational domain included fully coupled representations of the orotracheal region and large conducting zone up to generation four (G4) obtained from patient-specific CT data, and the small conducting zone (to G16) obtained from a stochastically generated airway tree with statistically realistic geometrical characteristics. A reduced-order geometry was used, in which several airway branches in each generation were truncated, and only select flow paths were retained to G16. The inlet and outlet flow boundaries corresponded to the oronasal opening (superior), the inlet/outlet planes in terminal bronchioles (distal), and the unresolved airway boundaries arising from the truncation procedure (intermediate). The cyclic flow was specified according to the predicted ventilation patterns for a healthy adult male at three different activity levels, supplied by the whole-body modeling software HumMod. The CFD simulations were performed using Ansys FLUENT. The mass flow distribution at the distal boundaries was prescribed using a previously documented methodology, in which the percentage of the total flow for each boundary was first determined from a steady-state simulation with an applied flow rate equal to the average during the inhalation phase of the breathing cycle. The distal pressure boundary conditions for the steady-state simulation were set using a stochastic coupling procedure to ensure physiologically realistic flow conditions. The results show that: 1) physiologically realistic flow is obtained in the model, in terms of cyclic mass conservation and approximately uniform pressure distribution in the distal airways; 2) the predicted alveolar pressure is in good agreement with previously documented values; and 3) the use of reduced-order geometry modeling allows accurate and efficient simulation of large-scale breathing lung flow, provided care is taken to use a physiologically realistic geometry and to properly address the unsteady boundary conditions.


1989 ◽  
Vol 111 (2) ◽  
pp. 253-259 ◽  
Author(s):  
Y. S. Choi ◽  
S. T. Noah

The nonlinear, steady-state response of a displacement-forced link coupling with clearance with finite stiffness is determined. The solution procedure is derived from satisfying the boundary conditions at the contact points and then solving the resulting nonlinear algebraic equations by setting the duration of contact as a parameter. This direct approach to determining periodic solutions for systems with clearances with finite stiffness is substantially more efficient than numerical integration schemes. Results in terms of contact forces and durations of contact are pertinent to fatigue and wear studies. Parametric relations are presented for effects of the variation of damping, stiffness, exciting displacement, and gap length on the dynamic behavior of the link pair.


1969 ◽  
Vol 36 (4) ◽  
pp. 743-749 ◽  
Author(s):  
C. C. Fu

This paper deals with asymptotic stability of an analytically derived, synchronous as well as nonsynchronous, steady-state solution of an impact system which exhibits piecewise linear characteristics connected with rock drilling. The exact solution, which assumes one impact for a given number of cycles of the external excitation, is derived, its asymptotic stability is examined, and ranges of parameters are determined for which asymptotic stability is assured. The theoretically predicted stability or instability is verified by a digital computer simulation.


1969 ◽  
Vol 36 (3) ◽  
pp. 505-515 ◽  
Author(s):  
D. C. Gakenheimer ◽  
J. Miklowitz

The propagation of transient waves in a homogeneous, isotropic, linearly elastic half space excited by a traveling normal point load is investigated. The load is suddenly applied and then it moves rectilinearly at a constant speed along the free surface. The displacements are derived for the interior of the half space and for all load speeds. Wave-front expansions are obtained from the exact solution, in addition to results pertaining to the steady-state displacement field. The limit case of zero load speed is considered, yielding new results for Lamb’s point load problem.


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