This Chapter describes the concurrent coupling of atomistic methods with continuum mechanics. Such models are useful in the study of phenomena such as fracture and dislocation dynamics, where molecular mechanics and/or quantum mechanics models are required for phenomena such as bond breaking, but the relevant configuration is far too large to permit a completely atomic description. To make such...

Atomistic and first-principles molecular dynamics simulations are employed to investigate the structure formation in a hydrated Nafion membrane and the solvation and transport of protons in the water channel of the membrane. For the water/Nafion systems containing more than 4 million atoms, it is found that the observed microphase-segregated morphology can be classified as bicontinuous: both ma...

We propose a new upscaling scheme for the passage from atomistic to continuum mechanical models for crystalline solids. It is based on a Taylor expansion of the deformation function and allows us to capture the microscopic properties and the discreteness effects of the underlying atomistic system up to an arbitrary order. The resulting continuum mechanical model involves higher order terms and ...

In this paper we present two atomistic models for the energy of a one-dimensional elastic crystal. We assume that the macroscopic displacement equals the microscopic one. The energy of the first model is given by a two-body interaction potential, and we assume that the atoms follow a continuous and piecewise smooth macroscopic (continuum) deformation. We calculate the first terms of the Taylor ...

cp2k has become a versatile open-source tool for the simulation of complex systems on the nanometer scale. It allows for sampling and exploring potential energy surfaces that can be computed using a variety of empirical and first principles models. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern and massively parallel hardwar...

Front-end processing mostly deals with technologies associated to junction formation in semiconductor devices. Ion implantation and thermal anneal models are key to predict active dopant placement and activation. We review the main models involved in process simulation, including ion implantation, evolution of point and extended defects, amorphization and regrowth mechanisms, and dopant-defect ...

The use of the Mahalanobis distance in a lookup table approach to retrieval of in-water Inherent Optical Properties (IOPs) led to significant improvements in the accuracy of the retrieved IOPs, as high as 50% in some cases, with an average improvement of 20% over a wide range of case II waters. Previous studies have shown that inherent noise in hyperspectral data can cause significant errors in...

Formation of partly dissociated water chains is observed on CaO(001) films upon water exposure at 300 K. While morphology and orientation of the 1D assemblies are revealed from scanning tunneling microscopy, their atomic structure is identified with infrared absorption spectroscopy combined with density functional theory calculations. The latter exploit an ab initio genetic algorithm linked to ...

It is evident from experiment that electrostatic potential (or dipole potential) is positive inside PC or PE lipid bilayers in the absence of ions. MARTINI coarse-grained (CG) model, which has been widely used in simulating physical properties of lipid bilayers, fails to reproduce the positive value for the dipole potential in the membrane interior. Although the total dipole potential can be co...