Dynamics Simulations Of Shock Waves Research Articles

Molecular Dynamics Simulations of Shockwave Affected STMV Virus to Measure the Frequencies of the Oscillatory Response

Acoustic shockwaves are of interest as a possible means of the selective inactivation of viruses. It has been proposed that such inactivation may be enhanced by driving the virus particles at frequencies matching the characteristic frequency corresponding to acoustic modes of the viral structures, setting up a resonant response. Characteristic frequencies of viruses have been previously studied through opto-mechanical techniques. In contrast to optical excitation, shockwaves may be able to probe acoustic modes without the limitation of optical selection rules. This work explores molecular dynamics simulations of shockwaves interacting with a single STMV virus structure, in full atomistic detail, in order to measure the frequency of the response of the overall structure. Shockwaves of varying energy were set up in a water box containing the STMV structure by assigning water molecules at the edge of the box with an elevated velocity inward—in the direction of the virus. It was found that the structure compressed and stretched in a periodic oscillation of frequency 65 ± 6.5 GHz. This measured frequency did not show strong dependency on the energy of the shockwave perturbing the structure, suggesting the frequency is a characteristic of the structure. The measured frequency is also consistent with values predicted from elastic theory. Additionally, it was found that subjecting the virus to repeated shockwaves led to further deformation of the structure and the magnitude of the overall deformation could be altered by varying the time delay between repeated shockwave pulses.

Multiphase dynamic flash simulations using entropy maximization and application to compressible flow with phase change

A isochoric‐isoenergetic flash solver using a direct entropy maximization principle for phase splitting and Gibbs free energy minimization for phase stability is developed. The solver searches for the global stable state in a rigorous and thermodynamically consistent way. The solver is demonstrated to be robust and efficient to handle multiphase flash, even in the vicinity of phase boundaries. Dynamic flash computations and gas dynamics simulations of shock waves are considered for pure ethylene and for binary ethylene‐nitrogen mixtures. The simulations show significantly different shock wave characteristics when phase separation is considered due to intensive energy exchange, compared to the frozen flow limiting single‐phase solution. © 2014 American Institute of Chemical Engineers AIChE J, 60: 3013–3024, 2014

Molecular dynamics simulations of shock waves in hydroxyl-terminated polybutadiene melts: Mechanical and structural responses

The mechanical and structural responses of hydroxyl-terminated cis-1,4-polybutadiene melts to shock waves were investigated by means of all-atom non-reactive molecular dynamics simulations. The simulations were performed using the OPLS-AA force field but with the standard 12-6 Lennard-Jones potential replaced by the Buckingham exponential-6 potential to better represent the interactions at high compression. Monodisperse systems containing 64, 128, and 256 backbone carbon atoms were studied. Supported shock waves were generated by impacting the samples onto stationary pistons at impact velocities of 1.0, 1.5, 2.0, and 2.5 km s(-1), yielding shock pressures between approximately 2.8 GPa and 12.5 GPa. Single-molecule structural properties (squared radii of gyration, asphericity parameters, and orientational order parameters) and mechanical properties (density, shock pressure, shock temperature, and shear stress) were analyzed using a geometric binning scheme to obtain spatio-temporal resolution in the reference frame centered on the shock front. Our results indicate that while shear stress behind the shock front is relieved on a ∼0.5 ps time scale, a shock-induced transition to a glass-like state occurs with a concomitant increase of structural relaxation times by several orders of magnitude.

Molecular Dynamics Simulations of Shock Waves in Mixtures of Noble Gases

We study the structure of a normal shock wave in noble gas mixtures (Xe-He and Ar-He) of various compositions using molecular dynamics and direct simulation Monte Carlo. The molecular dynamics simulations are first validated against experimental data. Good agreement is found between the molecular dynamics solutions and the experimental measurements, with the exception of the parallel temperature profile in the 24.7% Ar-He mixture, despite the satisfactory agreement between the parallel velocity profiles. Secondly, a validation against direct simulation Monte Carlo solutions obtained with the accurate generalized hard sphere model is presented. As expected, the generalized hard sphere direct simulation Monte Carlo and molecular dynamics solutions are in near-perfect agreement. Finally, molecular dynamics results are compared to those obtained with the lower fidelity variable hard sphere model, which, if inappropriately parametrized, fails to describe the shock wave structure. This work exemplifies how full molecular dynamics solutions could be used to precisely discern differences between phenomenological models of various accuracy.

Molecular dynamics simulations of shock waves in oriented nitromethane single crystals: Plane-specific effects

Molecular dynamics simulations of supported shock waves (shock pressure P(s) ∼ 15 GPa) propagating along the [110], [011], [101], and [111] directions in crystalline nitromethane initially at T = 200 K were performed using the nonreactive Sorescu-Rice-Thompson force field [D. C. Sorescu, B. M. Rice, and D. L. Thompson, J. Phys. Chem. B 104, 8406 (2000)]. These simulations, combined with those from a preceding study of shocks propagating along [100], [010], and [001] directions in nitromethane for similar conditions of temperature and shock pressure [L. He, T. D. Sewell, and D. L. Thompson, J. Chem. Phys. 134, 124506 (2011)], have been used to study the post-shock relaxation phenomena. Shocks along [010] and [101] lead to a crystal-crystal structure transformation. Shocks propagating along [011], [110], [111], [100], and [001] exhibit plane-specific disordering, which was characterized by calculating as functions of time the 1D mean square displacement (MSD), 2D radial distribution function (RDF), and 2D orientation order parameter P(2)(θ) in orthogonal planes mutually perpendicular to the shock plane; and by calculating as functions of distance behind the shock front the Cartesian components of intermolecular, intramolecular, and total kinetic energies. The 2D RDF results show that the structural disordering for shocks along [100], [110], and [111] is strongly plane-specific; whereas for shocks along [001] and [011], the loss of crystal structural order is almost equivalent in the orthogonal planes perpendicular to the shock plane. Based on the entire set of simulations, there is a trend for the most extensive disordering to occur in the (010) and (110) planes, less extensive disordering to occur in the (100) plane, and essentially no disordering to occur in the (001) plane. The 2D P(2)(θ) and 1D MSD profiles show, respectively, that the orientational and translational disordering is plane-specific, which results in the plane-specific structural disordering observed in the 2D RDF. By contrast, the kinetic energy partitioning and redistribution do not exhibit plane specificity, as shown by the similarity of spatial profiles of the Cartesian components of the intermolecular, intramolecular, and total kinetic energies in orthogonal planes perpendicular to the shock plane.

Molecular dynamics simulations of shock waves in oriented nitromethane single crystals

The structural relaxation of crystalline nitromethane initially at T = 200 K subjected to moderate (~15 GPa) supported shocks on the (100), (010), and (001) crystal planes has been studied using microcanonical molecular dynamics with the nonreactive Sorescu-Rice-Thompson force field [D. C. Sorescu, B. M. Rice, and D. L. Thompson, J. Phys. Chem. B 104, 8406 (2000)]. The responses to the shocks were determined by monitoring the mass density, the intermolecular, intramolecular, and total temperatures (average kinetic energies), the partitioning of total kinetic energy among Cartesian directions, the radial distribution functions for directions perpendicular to those of shock propagation, the mean-square displacements in directions perpendicular to those of shock propagation, and the time dependence of molecular rotational relaxation as a function of time. The results show that the mechanical response of crystalline nitromethane strongly depends on the orientation of the shock wave. Shocks propagating along [100] and [001] result in translational disordering in some crystal planes but not in others, a phenomenon that we refer to as plane-specific disordering; whereas for [010] the shock-induced stresses are relieved by a complicated structural rearrangement that leads to a paracrystalline structure. The plane-specific translational disordering is more complete by the end of the simulations (~6 ps) for shock propagation along [001] than along [100]. Transient excitation of the intermolecular degrees of freedom occurs in the immediate vicinity of the shock front for all three orientations; the effect is most pronounced for the [010] shock. In all three cases excitation of molecular vibrations occurs more slowly than the intermolecular excitation. The intermolecular and intramolecular temperatures are nearly equal by the end of the simulations, with 400-500 K of net shock heating. Results for two-dimensional mean-square molecular center-of-mass displacements, calculated as a function of time since shock wave passage in planes perpendicular to the direction of shock propagation, show that the molecular translational mobility in the picoseconds following shock wave passage is greatest for [001] and least for the [010] case. In all cases the root-mean-square center-of-mass displacement is small compared to the molecular diameter of nitromethane on the time scale of the simulations. The calculated time scales for the approach to thermal equilibrium are generally consistent with the predictions of a recent theoretical analysis due to Hooper [J. Chem. Phys. 132, 014507 (2010)].

A combined Event-Driven/Time-Driven molecular dynamics algorithm for the simulation of shock waves in rarefied gases

A novel combined Event-Driven/Time-Driven (ED/TD) algorithm to speed-up the Molecular Dynamics simulation of rarefied gases using realistic spherically symmetric soft potentials is presented. Due to the low density regime, the proposed method correctly identifies the time that must elapse before the next interaction occurs, similarly to Event-Driven Molecular Dynamics. However, each interaction is treated using Time-Driven Molecular Dynamics, thereby integrating Newton’s Second Law using the sufficiently small time step needed to correctly resolve the atomic motion. Although infrequent, many-body interactions are also accounted for with a small approximation. The combined ED/TD method is shown to correctly reproduce translational relaxation in argon, described using the Lennard-Jones potential. For densities between ρ = 10 - 4 kg / m 3 and ρ = 10 - 1 kg / m 3 , comparisons with kinetic theory, Direct Simulation Monte Carlo, and pure Time-Driven Molecular Dynamics demonstrate that the ED/TD algorithm correctly reproduces the proper collision rates and the evolution toward thermal equilibrium. Finally, the combined ED/TD algorithm is applied to the simulation of a Mach 9 shock wave in rarefied argon. Density and temperature profiles as well as molecular velocity distributions accurately match DSMC results, and the shock thickness is within the experimental uncertainty. For the problems considered, the ED/TD algorithm ranged from several hundred to several thousand times faster than conventional Time-Driven MD. Moreover, the force calculation to integrate the molecular trajectories is found to contribute a negligible amount to the overall ED/TD simulation time. Therefore, this method could pave the way for the application of much more refined and expensive interatomic potentials, either classical or first-principles, to Molecular Dynamics simulations of shock waves in rarefied gases, involving vibrational nonequilibrium and chemical reactivity.

Molecular dynamics simulations of shock waves using the absorbing boundary condition: A case study of methane

Abstract : We report a method that enables long-time molecular dynamics MD simulations of shock wave loading. The goal is to mitigate the severe interference effects that arise at interfaces or free boundaries when using standard nonequilibrium MD shock wave approaches. The essence of the method is to capture between two fixed pistons the material state at the precise instant in time when the shock front, initiated by a piston with velocity up at one end of the target sample, traverses the contiguous boundary between the target and a second, stationary piston located at the opposite end of the sample, at which point the second piston is also assigned velocity up and the simulation is continued. Thus, the target material is captured in the energy-volume Hugoniot state resulting from the initial shock wave, and can be propagated forward in time to monitor any subsequent chemistry, plastic deformation, or other time-dependent phenomena compatible with the spatial scale of the simulation. For demonstration purposes, we apply the method to shock-induced chemistry in methane based on the adaptive intermolecular reactive empirical bond order force field.

Molecular dynamics simulations of coherent optical photon emission from shock waves in crystals

We have previously predicted that coherent electromagnetic radiation in the $1--100\phantom{\rule{0.3em}{0ex}}\mathrm{THz}$ frequency range can be generated in crystalline polarizable materials when subject to a shock wave or solitonlike propagating excitation [E. J. Reed et al., Phys. Rev. Lett. 96, 013904 (2006)]. In this work, we present analysis and molecular dynamics simulations of shock waves in crystalline NaCl which expand upon this prediction. We demonstrate that the coherent polarization currents responsible for the effect are generated by a nonresonant, nonlinear effect that occurs at the shock front. We consider the effect of thermal noise and various shock pressures on the coherent polarization currents and find that the amplitude generally increases with increasing shock pressure and decreasing material temperature. Finally, we present calculations of the amplitude and distribution of emitted radiation showing that the radiation can be directed or undirected under various realistic conditions of the shape of the shock front.

Continuum predictions from molecular dynamics simulations: Shock waves

Techniques are investigated for obtaining continuously distributed local properties from the positions and velocities of constituent atoms. A localization function is used to calculate the local density, temperature, and velocity from the results of molecular dynamics simulations of shock waves in a two-dimensional model system. The two-dimensional spatial variations of the local properties are found, and the width of the localization function is varied to optimize the presentation. A vector plot of the local velocity shows turbulence behind the shock with a resolution on the order of a nanometer. Contour plots show the mass density and local temperature at a hot spot caused by a collapsed void.