Search results for "molecular dynamics"
showing 10 items of 1075 documents
Kinks and antikinks of buckled graphene: A testing ground for phi^4 field model
2017
Kinks and antikinks of the classical ${\ensuremath{\varphi}}^{4}$ field model are topological solutions connecting its two distinct ground states. Here we establish an analogy between the excitations of a long graphene nanoribbon buckled in the transverse direction and ${\ensuremath{\varphi}}^{4}$ model results. Using molecular dynamics simulations, we investigated the dynamics of a buckled graphene nanoribbon with a single kink and with a kink-antikink pair. Several features of the ${\ensuremath{\varphi}}^{4}$ model have been observed including the kink-antikink capture at low energies, kink-antikink reflection at high energies, and a bounce resonance. Our results pave the way towards the …
Dynamical heterogeneities in a supercooled Lennard-Jones liquid
1997
We present the results of a large scale molecular dynamics computer simulation study in which we investigate whether a supercooled Lennard-Jones liquid exhibits dynamical heterogeneities. We evaluate the non-Gaussian parameter for the self part of the van Hove correlation function and use it to identify ``mobile'' particles. We find that these particles form clusters whose size grows with decreasing temperature. We also find that the relaxation time of the mobile particles is significantly shorter than that of the bulk, and that this difference increases with decreasing temperature.
Cooperative motion and growing length scales in supercooled confined liquids
2002
Using molecular dynamics simulations we investigate the relaxation dynamics of a supercooled liquid close to a rough as well as close to a smooth wall. For the former situation the relaxation times increase strongly with decreasing distance from the wall whereas in the second case they strongly decrease. We use this dependence to extract various dynamical length scales and show that they grow with decreasing temperature. By calculating the frequency dependent average susceptibility of such confined systems we show that the experimental interpretation of such data is very difficult.
Fluctuation dissipation ratio in an aging Lennard-Jones glass
1998
By using extensive Molecular Dynamics simulations, we have determined the violation of the fluctuation-dissipation theorem in a Lennard-Jones liquid quenched to low temperatures. For this we have calculated $X(C)$, the ratio between a one particle time-correlation function $C$ and the associated response function. Our results are best fitted by assuming that $X(C)$ is a discontinuous, piecewise constant function. This is similar to what is found in spin systems with one step replica symmetry breaking. This strengthen the conjecture of a similarity between the phase space structure of structural glasses and such spin systems.
Nonlinear active micro-rheology in a glass-forming soft-sphere mixture.
2013
We present extensive molecular dynamics computer simulations of a glass-forming Yukawa mixture, investigating the nonlinear response of a single particle that is pulled through the system by a constant force. Structural changes around the pulled particle are analyzed by pair correlation functions, measured in the deeply supercooled state of the system. A regime of intermediate force strengths is found where the structural changes around the pulled particle are small, although its steady-state velocity shows a strong nonlinear response. This nonlinear response regime is characterized by a force-temperature superposition principle of a Peclet number and anisotropic diffusive behavior. In the …
Crystalline ion structures in a Paul trap
2000
We have observed crystalline structures formed by laser cooled Ca+ ions in a three-dimensional confining potential. The potential has been realized using a linear Paul trap with different ratios of potential strength in the axial and radial directions. For radial confining potentials stronger than the axial potential, we find linear structures with a continuous transition from strings to helices with decreasing potential asymmetry. When a quasi-two-dimensional potential is formed we observe ring structures with a given maximum ion number per ring which we followed up to 19. The observations are essentially in agreement with molecular dynamics calculations in static two-dimensional potential…
What can be learned from the rotational motion of single molecules in a polymer melt near the glass transition?
2007
We develop a framework for the interpretation of single-molecule (SM) spectroscopy experiments of probe dynamics in a complex glass-forming system. Specifically, from molecular dynamics simulations of a single probe molecule in a coarse-grained model of a polymer melt, we show the emergence of sudden large angular reorientations (SLARs) of the SM as the mode coupling critical temperature is closely approached. The large angular jumps are intimately related to meta-basin transitions in the potential energy landscape of the investigated system and cause the appearance of stretched exponential relaxations of various rotational observables, reported in the SM literature as dynamic heterogeneity…
Proposal of a Computational Approach for Simulating Thermal Bosonic Fields in Phase Space
2019
When a quantum field is in contact with a thermal bath, the vacuum state of the field may be generalized to a thermal vacuum state, which takes into account the thermal noise. In thermo field dynamics, this is realized by doubling the dimensionality of the Fock space of the system. Interestingly, the representation of thermal noise by means of an augmented space is also found in a distinctly different approach based on the Wigner transform of both the field operators and density matrix, which we pursue here. Specifically, the thermal noise is introduced by augmenting the classical-like Wigner phase space by means of Nosé
Sum Frequency Generation Spectra from Velocity-Velocity Correlation Functions: New Developments and Applications
2018
At the interface, the properties of water can be rather different from those observed in the bulk. In this chapter we present an overview of our computational approach to understand water structure and dynamics at the interface including atomistic and electronic structure details. In particular we show how Density Functional Theory-based molecular dynamics simulations (DFT-MD) of water interfaces can provide a microscopic interpretation of recent experimental results from surface sensitive vibrational Sum Frequency Generation spectroscopy (SFG). In our recent work we developed an expression for the calculation of the SFG spectra of water interfaces which is based on the projection of the at…
Phase Transitions in Classical Fluids and Fluids with Internal Quantum States in Two Dimensions: Computer Simulations and Theory
1993
1)We investigate the properties of a model fluid whose molecules have classical degrees of freedom in two dimensions and two internal quantum states. The attractive interactions are “turned on” when the internal states are hybridized, corresponding to the molecules acquiring a “dipole” moment. The phase diagram of this system in the temperature- density plane is investigated by a combination of path integral Monte Carlo and block size analysis techniques. The results are compared with mean- field—theory predictions. 2) We present molecular dynamics simulation results of quenches into the unstable region of a two-dimensional Lennard-Jones system. The evolution of the system from the non-equi…