Atomistic mass and charge distribution at electrified interfaces play a key role in electrochemical phenomena of huge technological relevance for energy production conversion. However, spite its importance, the structure double layer nanoscale is still to large extent unknown, even Pt-water, most fundamental interface. Using new, general ab initio methodology model charged electrodes, we simula...

The orientational dynamics and microscopic liquid structure of a protic ionic liquid, 1-ethylimidazolium bis(trifluoromethylsulfonyl)imide (EhimNTf2), and its aprotic analogue, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (EmimNTf2), were studied at various water concentrations using optical heterodyne-detected optical Kerr effect (OHD-OKE) spectroscopy, linear infrared spectro...

Calcium silicate hydrate, or C–S–H, is the chief hydration product of Portland cement. The structure of the C–S–H phase within cement has been proposed and developed via molecular simulations. In such simulations, empirical interatomic potentials for water molecules within C–S–H are adopted to govern the position and relative motion of this key constituent. Initial simulations and force fields ...

The adaptive resolution scheme (AdResS) is a multiscale molecular dynamics simulation approach that can concurrently couple atomistic (AT) and coarse-grained (CG) resolution regions, i.e., the molecules can freely adapt their resolution according to their current position in the system. Coupling to supramolecular CG models, where several molecules are represented as a single CG bead, is challen...

We present an extension of the coarse-grained MARTINI model for proteins and apply this extension to amyloid- and elastin-like peptides. Atomistic simulations of tetrapeptides, octapeptides, and longer peptides in solution are used as a reference to parametrize a set of pseudodihedral potentials that describe the internal flexibility of MARTINI peptides. We assess the performance of the resulti...

Simplified, yet accurate, coarse-grained models are needed to explore the behavior of complex biological systems by means of Molecular Dynamics (MD) simulations, because many interesting processes occur at long time scales and large length scales that are not amenable to studies by atomistic simulations. The aqueous salt buffer provides an important contribution to the structure and function of...

A hierarchical procedure bridging the gap between atomistic and mesoscopic simulations for materials design is presented. A dissipative particle dynamics (DPD) is adopted for a mesoscopic simulation technique. In this method, a molecular structure is represented using a coarse-grained model, connecting soft spherical particles that correspond to a group of several atoms. The interaction paramet...

We investigate the stability of Bravais lattices and their Cauchy–Born approximations under periodic perturbations. We formulate a general interaction law and derive its Cauchy–Born continuum limit. We then analyze the atomistic and Cauchy– Born stability regions, that is, the sets of all matrices that describe a stable Bravais lattice in the atomistic and Cauchy–Born models respectively. Motiv...