相关论文: Configurational Temperature in Membrane Simulation…
We propose a computational strategy to quantify the temperature evolution of the timescales and lengthscales over which dynamic facilitation affects the relaxation dynamics of glass-forming liquids at low temperatures, that requires no…
Particle methods are less computationally efficient than grid based numerical solution of the Navier Stokes equation. However, they have important advantages including rigorous mass conservation, momentum conservation and isotropy. In…
When applied to binary solutions, thermal gradients lead to the generation of concentration-gradients and thus to inhomogeneous systems. While being known for more than 150 years, the molecular origins for this phenomenon are still debated,…
Computer simulations of coarse-grained molecular models for amphiphilic systems can provide insight into the the structure of amphiphiles at interfaces. They can help to identify the factors that determine the phase behavior, and they can…
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method uses a variational principle [Valsson and Parrinello, Phys. Rev.…
Stochastic thermodynamics provides a useful set of tools to analyze and constrain the behavior of far from equilibrium systems. In this paper, we report an application of ideas from stochastic thermodynamics to the problem of membrane…
We compare nonlinear stresses and temperatures for adiabatic shear flows, using up to 262,144 particles, with those from corresponding homogeneous and inhomogeneous flows. Two varieties of kinetic temperature tensors are compared to the…
We study by means of numerical simulations the model of dissipative particle dynamics with energy conservation for the simple case of thermal conduction. It is shown that the model displays correct equilibrium fluctuations and reproduces…
The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper our aim is to establish whether the recently proposed TIP4P/2005 model is capable…
New experiments for water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed…
This paper suggests using the configurational temperature $\Tc$ for quantifying how far an active-matter system is from thermal equilibrium. We measure this ``distance'' by the ratio of the systemic temperature $\Ts$ to $\Tc$, where $\Ts$…
Recent theoretical advances show that the temperature of a system in equilibriumcan be measured from static snapshots of its constituents' instantaneous configurations, withoutregard to their dynamics. We report the first measurements of…
Molecular dynamics simulations of a quasi-harmonic solid are conducted to elucidate the meaning of temperature fluctuations in canonical systems and validate a well-known but frequently contested equation predicting the mean square of such…
A Rayleigh B\'enard instability study using the energy conserving dissipative particle dynamics method is presented here for the first time. The simulation is performed on an ideal dissipative particle dynamics fluid in a three dimensional…
We examine the phenomenon of dynamical heterogeneity in computer simulations of an equilibrium, glass-forming liquid. We describe several approaches to quantify the spatial correlation of single-particle motion, and show that spatial…
This work studies the influence of several compositional effects on thermal and reactive processes. First, the impact of using a fully compositional model in the context of thermal simulations is considered. Detailed phase behavior models…
The dynamic properties of fluid, including density, surface tension, diffusivity and viscosity, are temperature-dependent and can significantly influence the flow dynamics of mesoscopic non-isothermal systems. To capture the correct…
The oxidation of human sebum, a lipid mixture covering our skin, generates a range of volatile and semi-volatile carbonyl compounds that contribute largely to indoor air pollution in crowded environments. Kinetic models have been developed…
The configurational entropy is one of the most important thermodynamic quantities characterizing supercooled liquids approaching the glass transition. Despite decades of experimental, theoretical, and computational investigation, a widely…
Bayesian calibration of computer models tunes unknown input parameters by comparing outputs with observations. For model outputs that are distributed over space, this becomes computationally expensive because of the output size. To overcome…