We present results from large-scale molecular dynamics (MD) simulations of homogeneous vapor-to-liquid nucleation. The simulations contain between 1 × 109 and 8 × 109 Lennard-Jones (LJ) atoms, covering up to 1.2 s (56 × 106 time-steps). They cover a wide range of supersaturation ratios, S = 1.55-104, and temperatures from kT = 0.3 to 1.0 (where is the depth of the LJ potential, and k is the Boltzmann constant). We have resolved nucleation rates as low as 1017 cm-3 s-1 (in the argon system), and critical cluster sizes as large as 100 atoms. Recent argon nucleation experiments probe nucleation rates in an overlapping range, making the first direct comparison between laboratory experiments and molecular dynamics simulations possible: We find very good agreement within the uncertainties, which are mainly due to the extrapolations of argon and LJ saturation curves to very low temperatures. The self-consistent, modified classical nucleation model of Girshick and Chiu [J. Chem. Phys. 93, 1273 (1990)] underestimates the nucleation rates by up to 9 orders of magnitudes at low temperatures, and at kT = 1.0 it overestimates them by up to 105. The predictions from a semi-phenomenological model by Laaksonen et al. [Phys. Rev. E 49, 5517 (1994)] are much closer to our MD results, but still differ by factors of up to 104 in some cases. At low temperatures, the classical theory predicts critical clusters sizes, which match the simulation results (using the first nucleation theorem) quite well, while the semi-phenomenological model slightly underestimates them. At kT = 1.0 , the critical sizes from both models are clearly too small. In our simulations the growth rates per encounter, which are often taken to be unity in nucleation models, lie in a range from 0.05 to 0.24. We devise a new, empirical nucleation model based on free energy functions derived from subcritical cluster abundances, and find that it performs well in estimating nucleation rates. We present results from large-scale molecular dynamics (MD) simulations of homogeneous vapor-toliquid nucleation. The simulations contain between 1 × 10 9 and 8 × 10 9 Lennard-Jones (LJ) atoms, covering up to 1.2 μs (56 × 10 6 time-steps). They cover a wide range of supersaturation ratios, S 1.55-10 4 , and temperatures from kT = 0.3 to 1.0 (where is the depth of the LJ potential, and k is the Boltzmann constant). We have resolved nucleation rates as low as 10 17 cm −3 s −1 (in the argon system), and critical cluster sizes as large as 100 atoms. Recent argon nucleation experiments probe nucleation rates in an overlapping range, making the first direct comparison between laboratory experiments and molecular dynamics simulations possible: We find very good agreement within the uncertainties, which are mainly due to the extrapolations of argon and LJ saturation curves to very low temperatures. The self-consistent, modified classical nucleation model of Girshick and Chiu [J. Chem. Phys. 93, 1273 (1990)] underestimates the nucleation rates by up to 9 orders of magnitudes at l...

We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with 109 atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent statistics for cluster properties over a wide range of cluster sizes. The nucleation rates, cluster growth rates, and size distributions are presented in Diemand et al. [J. Chem. Phys. 139, 74309 (2013)], while this paper analyses the properties of the clusters. We explore the cluster temperatures, density profiles, potential energies, and shapes. A thorough understanding of the properties of the clusters is crucial to the formulation of nucleation models. Significant latent heat is retained by stable clusters, by as much as ΔkT = 0.1 for clusters with size i = 100. We find that the clusters deviate remarkably from spherical-with ellipsoidal axis ratios for critical cluster sizes typically within b/c = 0.7 ± 0.05 and a/c = 0.5 ± 0.05. We examine cluster spin angular momentum, and find that it plays a negligible role in the cluster dynamics. The interfaces of large, stable clusters are thinner than planar equilibrium interfaces by 10%-30%. At the critical cluster size, the cluster central densities are between 5% and 30% lower than the bulk liquid expectations. These lower densities imply largerthan-expected surface areas, which increase the energy cost to form a surface, which lowers nucleation rates. We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with 10 9 atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent statistics for cluster properties over a wide range of cluster sizes. The nucleation rates, cluster growth rates, and size distributions are presented in Diemand et al. [J. Chem. Phys. 139, 74309 (2013)], while this paper analyses the properties of the clusters. We explore the cluster temperatures, density profiles, potential energies, and shapes. A thorough understanding of the properties of the clusters is crucial to the formulation of nucleation models. Significant latent heat is retained by stable clusters, by as much as kT = 0.1 for clusters with size i = 100. We find that the clusters deviate remarkably from spherical-with ellipsoidal axis ratios for critical cluster sizes typically within b/c = 0.7 ± 0.05 and a/c = 0.5 ± 0.05. We examine cluster spin angular momentum, and find that it plays a negligible role in the cluster dynamics. The interfaces of large, stable clusters are thinner than planar equilibrium interfaces by 10%−30%. At the critical cluster size, the cluster central densities are between 5% and 30% lower than the bulk liquid expectations. These lower densities imply larger-than-expected surface areas, which increase the energy cost to form a surface, which lowers nucleation rates. © 2014 AIP Publishing LLC. Properties of liquid clusters in large-scale molecular dynamics nucleation simulations

The S stars orbiting the Galactic center black hole reach speeds of up to a few percent the speed of light during pericenter passage. This makes, for example, S2 at pericenter much more relativistic than known binary pulsars, and opens up new possibilities for testing general relativity. This paper develops a technique for fitting nearly-Keplerian orbits with perturbations from Schwarzschild curvature, frame dragging, and the black hole spin-induced quadrupole moment, to redshift measurements distributed along the orbit but concentrated around pericenter. Both orbital and light-path effects are taken into account. It turns out that absolute calibration of rest-frame frequency is not required. Hence, if pulsars on orbits similar to the S stars are discovered, the technique described here can be applied without change, allowing the much greater accuracies of pulsar timing to be taken advantage of. For example, pulse timing of 3 µs over one hour amounts to an effective redshift precision of 30 cm s −1 , enough to measure frame dragging and the quadrupole moment from an S2-like orbit, provided problems like the Newtonian "foreground" due to other masses can be overcome. On the other hand, if stars with orbital periods of order a month are discovered, the same could be accomplished with stellar spectroscopy from the E-ELT at the level of 1 km s −1 . * In this paper the semi-major axis a and the pericenter distance a(1 − e) are always expressed in units of GM/c 2 and are therefore dimensionless.

Recent very large molecular dynamics simulations of homogeneous nucleation with (1 -8) × 109 Lennard-Jones atoms [J. Diemand, R. Angélil, K. K. Tanaka, and H. Tanaka, J. Chem. Phys. 139, 074309 (2013)] allow us to accurately determine the formation free energy of clusters over a wide range of cluster sizes. This is now possible because such large simulations allow for very precise measurements of the cluster size distribution in the steady state nucleation regime. The peaks of the free energy curves give critical cluster sizes, which agree well with independent estimates based on the nucleation theorem. Using these results, we derive an analytical formula and a new scaling relation for nucleation rates: ln J'/ is scaled by ln S/, where the supersaturation ratio is S, is the dimensionless surface energy, and J' is a dimensionless nucleation rate. This relation can be derived using the free energy of cluster formation at equilibrium which corresponds to the surface energy required to form the vapor-liquid interface. At low temperatures (below the triple point), we find that the surface energy divided by that of the classical nucleation theory does not depend on temperature, which leads to the scaling relation and implies a constant, positive Tolman length equal to half of the mean inter-particle separation in the liquid phase. (2013)] allow us to accurately determine the formation free energy of clusters over a wide range of cluster sizes. This is now possible because such large simulations allow for very precise measurements of the cluster size distribution in the steady state nucleation regime. The peaks of the free energy curves give critical cluster sizes, which agree well with independent estimates based on the nucleation theorem. Using these results, we derive an analytical formula and a new scaling relation for nucleation rates: ln J /η is scaled by ln S/η, where the supersaturation ratio is S, η is the dimensionless surface energy, and J is a dimensionless nucleation rate. This relation can be derived using the free energy of cluster formation at equilibrium which corresponds to the surface energy required to form the vapor-liquid interface. At low temperatures (below the triple point), we find that the surface energy divided by that of the classical nucleation theory does not depend on temperature, which leads to the scaling relation and implies a constant, positive Tolman length equal to half of the mean inter-particle separation in the liquid phase. © 2014 AIP Publishing LLC.

We compute the PPN parameters γ and β for general scalar-tensor theories in the Einstein frame, which we compare to the existing PPN formulation in the Jordan frame for alternative theories of gravity. This computation is important for scalar-tensor theories that are expressed in the Einstein frame, such as chameleon and symmetron theories, which can incorporate hiding mechanisms that predict environment-dependent PPN parameters. We introduce a general formalism for scalar-tensor theories and constrain it using the limit on γ given by the Cassini experiment. In particular we discuss massive Brans-Dicke scalar fields for extended sources. Next, using a recently proposed Earth satellite experiment, in which atomic clocks are used for spacecraft tracking, we compute the observable perturbations in the redshift induced by PPN parameters deviating from their general relativistic values. Our estimates suggest that |γ − 1| ∼ |β − 1| ∼ 10 −6 may be detectable by a satellite that carries a clock with fractional frequency uncertainty ∆f /f ∼ 10 −16 in an eccentric orbit around the Earth. Such space experiments are within reach of existing atomic clock technology. We discuss further the requirements necessary for such a mission to detect deviations from Einstein relativity.

The high pericenter velocities (up to a few percent of light) of the S stars around the Galactic-center black hole suggest that general relativistic effects may be detectable through the time variation of the redshift during pericenter passage. Previous work has computed post-Newtonian perturbations to the stellar orbits. We study the additional redshift effects due to perturbations of the light path (what one may call "post-Minkowskian" effects), a calculation that can be elegantly formulated as a boundary-value problem. The post-Newtonian and post-Minkowskian redshift effects are comparable: both are Ø(β 3 ) and amount to a few km s −1 at pericenter for the star S2. On the other hand, the post-Minkowskian redshift contribution of spin is Ø(β 5 ) and much smaller than the Ø(β 4 ) post-Newtonian effect, which would be ∼ 0.1 km s −1 for S2.

The S stars near the Galactic centre and any pulsars that may be on similar orbits, can be modelled in a unified way as clocks orbiting a black hole, and hence are potential probes of relativistic effects, including black hole spin. The high eccentricities of many S stars mean that relativistic effects peak strongly around pericentre; for example, orbit precession is not a smooth effect but almost a kick at pericentre. We argue that concentration around pericentre will be an advantage when analysing redshift or pulse-arrival data to measure relativistic effects, because cumulative precession will be drowned out by Newtonian perturbations from other mass in the Galactic-centre region. Wavelet decomposition may be a way to disentangle relativistic effects from Newton perturbations. Assuming a plausible model for Newtonian perturbations on S2, relativity appears to be strongest in a two-year interval around pericentre, in wavelet modes of timescale ≈ 6 months. c 0000 RAS

We present results from direct, large-scale molecular dynamics simulations of homogeneous bubble (liquidto-vapor) nucleation. The simulations contain half a billion Lennard-Jones atoms and cover up to 56 million time steps. The unprecedented size of the simulated volumes allows us to resolve the nucleation and growth of many bubbles per run in simple direct micro-canonical simulations while the ambient pressure and temperature remain almost perfectly constant. We find bubble nucleation rates which are lower than in most of the previous, smaller simulations. It is widely believed that classical nucleation theory (CNT) generally underestimates bubble nucleation rates by very large factors. However, our measured rates are within two orders of magnitude of CNT predictions; only at very low temperatures does CNT underestimate the nucleation rate significantly. Introducing a small, positive Tolman length leads to very good agreement at all temperatures, as found in our recent vapor-to-liquid nucleation simulations. The critical bubbles sizes derived with the nucleation theorem agree well with the CNT predictions at all temperatures. Local hot spots reported in the literature are not seen: Regions where a bubble nucleation event will occur are not above the average temperature, and no correlation of temperature fluctuations with subsequent bubble formation is seen.