Search results for "Particle Mesh"
showing 8 items of 8 documents
Direct experimental observation of mesoscopic fluorous domains in fluorinated room temperature ionic liquids
2017
Fluorinated room temperature ionic liquids (FRTILs) represent a class of solvent media that are attracting great attention due to their IL-specific properties as well as features stemming from their fluorous nature. Medium-to-long fluorous tails constitute a well-defined apolar moiety in the otherwise polar environment. Similarly to the case of alkyl tails, such chains are expected to result in the formation of self-assembled fluorous domains. So far, however, no direct experimental observation has been made of the existence of such structural heterogeneities on the nm scale. We report here the first experimental evidence of the existence of mesoscopic spatial segregation of fluorinated dom…
A new multidimensional adaptive mesh refinement hydro + gravity cosmological code
2004
A new cosmological multidimensional hydrodynamic and N-body code based on an Adaptive Mesh Refinement scheme is described and tested. The hydro part is based on modern high-resolution shock-capturing techniques, whereas N-body approach is based on the Particle Mesh method. The code has been specifically designed for cosmological applications. Tests including shocks, strong gradients, and gravity have been considered. A cosmological test based on Santa Barbara cluster is also presented. The usefulness of the code is discussed. In particular, this powerful tool is expected to be appropriate to describe the evolution of the hot gas component located inside asymmetric cosmological structures.
Liquid structure of a water-in-salt electrolyte with a remarkably asymmetric anion
2021
Water-in-salt systems, i.e., super-concentrated aqueous electrolytes, such as lithium bis(trifluoromethanesulfonyl)imide (21 mol/kgwater), have been recently discovered to exhibit unexpectedly large electrochemical windows and high lithium transference numbers, thus paving the way to safe and sustainable charge storage devices. The peculiar transport features in these electrolytes are influenced by their intrinsically nanoseparated morphology, stemming from the anion hydrophobic nature and manifesting as nanosegregation between anions and water domains. The underlying mechanism behind this structure-dynamics correlation is, however, still a matter of strong debate. Here, we enhance the apol…
GROMEX: A Scalable and Versatile Fast Multipole Method for Biomolecular Simulation
2020
Atomistic simulations of large biomolecular systems with chemical variability such as constant pH dynamic protonation offer multiple challenges in high performance computing. One of them is the correct treatment of the involved electrostatics in an efficient and highly scalable way. Here we review and assess two of the main building blocks that will permit such simulations: (1) An electrostatics library based on the Fast Multipole Method (FMM) that treats local alternative charge distributions with minimal overhead, and (2) A $λ$-dynamics module working in tandem with the FMM that enables various types of chemical transitions during the simulation. Our $λ$-dynamics and FMM implementations d…
Liquid structure of a choline chloride-water natural deep eutectic solvent: A molecular dynamics characterization
2021
The liquid structure of a representative of the first water-in-salt (WiS) Natural Deep Eutectic Solvents (NADES), hereinafter indicated as aquoline, a mixture of choline chloride (ChCl) and water with molar ratio 1:3.33, is ex- plored at ambient conditions. Using Molecular Dynamics (MD) simulation tools, we extract structural informa- tion at atomistic level on the nature of inter-correlations between the different moieties. Despite being a very fluid liquid, with much lower viscosity than other common ChCl-based DES, aquoline turns out to be very struc- tured. Computed X-ray and neutron weighted scattering patterns (the latter also on selectively deuterated mix- tures) highlight the existe…
How to apply the Kirkwood–Buff theory to individual species in salt solutions
2013
It is generally assumed that the Kirkwood–Buff (KB) theory cannot be applied to anions and cations individually in a solution, as one cannot simulate this system in an open ensemble due to the electroneutrality constraint. By applying our recently derived KB theory for closed systems, we show that one does have access to single-ion properties in Molecular Dynamics. Our findings are supported by simulations for a model of a salt solution in which particles interact with WCA potentials, as well as for the NaCl/water system using the Particle Mesh Ewald technique for electrostatics.
Masclet: a new multidimensional AMR cosmological code
2004
A new cosmological multidimensional hydrodynamic and N-body code based on an Adaptive Mesh Refinement scheme is described and tested. The hydro part is based on modern high-resolution shock-capturing techniques, whereas N-body approach is based on a Particle Mesh method. The code has been specifically designed for cosmological applications.To search for other articles by the author(s) go to: http://adsabs.harvard.edu/abstract_service.html
On the role of shock waves in galaxy cluster evolution
1998
Numerical simulations of galaxy clusters including two species -- baryonic gas and dark matter particles --are presented. Cold Dark Matter spectrum, Gaussian statistics and flat universe are assumed. The dark matter component is evolved numerically by means of a standard particle mesh method. The evolution of the baryonic component has been studied numerically by using a multidimensional (3D) hydrodynamical code based on modern high resolution shock capturing techniques. These techniques are specially designed for treating accurately complex flows in which shocks appear and interact. With this picture, the role of shock waves in the formation and evolution of rich galaxy clusters is analyze…