Adaptive Resolution Simulation of Liquid Water

We present a multiscale simulation of liquid water where a spatially adaptive molecular resolution procedure allows for changing on-the-fly from a coarse-grained to an all-atom representation. We show that this approach leads to the correct description of all essential thermodynamic and structural properties of liquid water.Comment: 4 pages, 3 figures; changed figure

Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat

We introduce a variation of the dissipative particle dynamics (DPD) thermostat that allows for controlling transport properties of molecular fluids. The standard DPD thermostat acts only on a relative velocity along the interatomic axis. Our extension includes the damping of the perpendicular components of the relative velocity, yet keeping the advantages of conserving Galilei invariance and within our error bar also hydrodynamics. This leads to a second friction parameter for tuning the transport properties of the system. Numerical simulations of a simple Lennard-Jones fluid and liquid water demonstrate a very sensitive behaviour of the transport properties, e.g., viscosity, on the strength of the new friction parameter. We envisage that the new thermostat will be very useful for the coarse-grained and adaptive resolution simulations of soft matter, where the diffusion constants and viscosity of the coarse-grained models are typically too high/low, respectively, compared to all-atom simulations.Comment: 6 pages, 4 figure

Coupling atomistic and continuum hydrodynamics through a mesoscopic model: application to liquid water

We have conducted a triple-scale simulation of liquid water by concurrently coupling atomistic, mesoscopic, and continuum models of the liquid. The presented triple-scale hydrodynamic solver for molecular liquids enables the insertion of large molecules into the atomistic domain through a mesoscopic region. We show that the triple-scale scheme is robust against the details of the mesoscopic model owing to the conservation of linear momentum by the adaptive resolution forces. Our multiscale approach is designed for molecular simulations of open domains with relatively large molecules, either in the grand canonical ensemble or under non-equilibrium conditions.Comment: triple-scale simulation, molecular dynamics, continuum, wate

Coupling different levels of resolution in molecular simulations

Simulation schemes that allow to change molecular representation in a subvolume of the simulation box while preserving the equilibrium with the surrounding introduce conceptual problems of thermodynamic consistency. In this work we present a general scheme based on thermodynamic arguments which ensures thermodynamic equilibrium among the molecules of different representation. The robustness of the algorithm is tested for two examples, namely an adaptive resolution simulation, atomistic/coarse-grained, for a liquid of tetrahedral molecules and an adaptive resolution simulation of a binary mixture of tetrahedral molecules and spherical solutes

Digitalization and new media landscape

The article presents the phenomena of new communication technologies. It exposes the role of social media (Web 2.0) and sketches some global trends within the field of new media. It further outlines basic characteristics of traditional mass communication and consumption of media products, and as a counter-part presents interactive nature of a new media and the phenomena of user-generated media contents. The main focus of the article is the process of digitalization and its influence on important social system: media industry and production. Digitalization and growth of social media have challenged the news industry, so the latter has to adjust its media production to the rising power of independent publishers on social media platforms, as well as to users, which became publishers themselves, the so-called prosumers. The process of multimedia production is described through various types of inclusion promised in the technological formats. This article also highlights the transformed “intimacy” of new media cultures, which presents further evidence of new, unstable, and to some respect blurring divisions between the public and private spheres of communication. Several positive and negative consequences of digitalization on media landscape are enumerated. There are problems concerning transparency, accountability and professionalism of media production. Digital media has speed up the process of media production, journalists are faced with lack of time. Journalists as multitasking professionals are becaming the norm. The article exposes social activities manifested on social media (networks). Social networks, such as Facebook and Twitter, are becoming news platforms for spreading information and news among users. Moreover, social media has become a powerful tool for publishers and journalists, as it enables them to augment or to keep their audience. Since social networks are usually used to accomplish interpersonal rather than professional goals, there is a risk of misperception of communication acts performed by journalists via social networks. Interaction via social networks is usually more personal, interactive, collaborative, but these characteristics are quite different from normative ideals, attributed to quality journalism.The article concludes with the question about possible solutions concerning further development of normative conceptions of journalism