Related papers: Naphthalene crystal shape prediction from molecula…
A method for following fragmentation simulations further in time using smoothed particle hydrodynamics (SPH) is presented. In a normal SPH simulation of the collapse and fragmentation of a molecular cloud, high-density regions of gas that…
Context. Simulating stellar dynamics in a molecular cloud environment is numerically challenging due to the strong coupling between young stars and their surrounding gas, and the large range of length and time scales. Aims. This paper is…
The definition of metastable states is an ubiquitous task in the design and analysis of molecular simulations, and is a crucial input in a variety of acceleration methods for the sampling of long configurational trajectories. Although…
Carbon nanomembranes made from aromatic precursor molecules are free standing nanometer thin materials of macroscopic lateral dimensions. Although produced in various versions for about two decades not much is known about their internal…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water-methanol mixture. The SPC/E water model and the united atom…
Understanding and predicting the glassy dynamics of small organic molecules is critical for applications ranging from pharmaceuticals to energy and food preservation. In this work, we present a theoretical framework that combines molecular…
The dynamics of polarized fluorescence in NADH at 460 nm under two-photon excitation at 720 nm by femtosecond laser pulses in water-methanol solutions has been studied experimentally and theoretically as a function of methanol…
Parallel Molecular Dynamics simulations are conducted for describing growth on surfaces with different kind of roughness: a perfect ordered crystalline flat graphite surface, a disordered rough graphite surface and flat surface with an…
We use computer simulations to study the phase behaviour for hard, right rhombic prisms as a function of the angle of their rhombic face (the "slant" angle). More specifically, using a combination of event-driven molecular dynamics…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
We discuss the microscopic mechanisms by which low-temperature amorphous states, such as ultrastable glasses, transform into equilibrium fluids, after a sudden temperature increase. Experiments suggest that this process is similar to the…
We investigate analytically and computationally the dynamics of 2D needle crystal growth from the melt in a narrow channel. Our analytical theory predicts that, in the low supersaturation limit, the growth velocity $V$ decreases in time $t$…
We present the results of molecular dynamics simulations of the Gay-Berne model of liquid crystals, supercooled from the nematic phase. We find a glass transition to a metastable phase with nematic order and frozen translational and…
Generative models have achieved impressive results in many domains including image and text generation. In the natural sciences, generative models have led to rapid progress in automated drug discovery. Many of the current methods focus on…
In this paper, we investigate the dynamics of surface growth resulting from sedimentation of spherical granular particles in a fluid environment, using experiments and simulations. In the experimental part, spherical polystyrene particles…
Organic capping ligands can selectively bind to crystal facets to modulate growth kinetics and are important in chemical synthesis of inorganic nanocrystals. Using the capping ligands for shape-controlled growth of colloidal crystals is…
We report a metadynamics simulation study of crystallization in a deep undercooled metallic glass-forming liquid by developing appropriate collective variables. Through a combined analysis of free energy surface (FES) and atomic-level…
Gas hydrates are crystalline compounds formed when water molecules encapsulate guest gas molecules under high pressure and low temperatures. They have gained significant interest due to their potential as alternative energy resources and…
We present results of temperature dependent measurements of dynamics of micellar nanoparticle - polymer composites of fixed volume fraction and variable polymer chain grafting density. For nanoparticles with lower grafting density we…
We establish a computational framework to explore the atomic configuration of a metal-hydrogen (M-H) system when in equilibrium with a H environment. This approach combines Diffusive Molecular Dynamics with an iteration strategy, aiming to…