Publication

Atomistic modeling of the solid-liquid interface of metals and alloys

Related publications (265)

Synthesis, biology, computational studies and in vitro controlled release of new isoniazid-based adamantane derivatives

Aim: There is a necessity for new drugs to be more efficient than today's standard due to the emergence of drug-resistant strains of Mycobacterium tuberculosis (Mtb) Results/methodology: 12 new isoniazid-based adamantane derivatives were synthesized and te ...

FUTURE SCI LTD2019

MATHICSE Technical Report : Ensemble Kalman filter for multiscale inverse problems

Assyr Abdulle, Giacomo Garegnani, Andrea Zanoni

We present a novel algorithm based on the ensemble Kalman filter to solve inverse problems involving multiscale elliptic partial differential equations. Our method is based on numerical homogenization and finite element discretization and allows to recover ...

MATHICSE2019

Multiplicative combinatorial properties of return time sets in minimal dynamical systems

Florian Karl Richter

We investigate the relationship between the dynamical properties of minimal topological dynamical systems and the multiplicative combinatorial properties of return time sets arising from those systems. In particular, we prove t ...

2019

Plug-and-Play Fault Detection and Isolation for Large-Scale Nonlinear Systems With Stochastic Uncertainties

Giancarlo Ferrari Trecate

This paper proposes a novel scalable model-based fault detection and isolation approach for the monitoring of nonlinear large-scale systems, consisting of a network of interconnected subsystems. The fault diagnosis architecture is designed to automatically ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2019

i-PI 2.0: A universal force engine for advanced molecular simulations

Michele Ceriotti, David Mark Wilkins, Bingqing Cheng, Venkat Kapil, Riccardo Petraglia, Gareth Aneurin Tribello, Mariana Rossi Carvalho, Benjamin Aaron Helfrecht, Robert Horst Meissner, Alice Cuzzocrea, Sébastien Pierre Bienvenue, Przemyslaw Juda, Wei Fang

Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explici ...

ELSEVIER SCIENCE BV2019

Determining the Optimal Phase-Change Material via High-Throughput Calculations

Amina Matt

The discovery and optimization of phase-change and shape memory alloys remain a tedious and expensive process. Here a simple computational method is proposed to determine the ideal phase- change material for a given alloy composed of three elements. Using ...

2019

Patterned biphasic electrical conductor and methods for producing thereof

Stéphanie Lacour, Arthur Edouard Hirsch

A method for manufacturing an electrical conductor is herein disclosed, said method comprising a) providing a substrate comprising on a surface thereof a solid metal conductive layer or film; b) depositing a liquid metal on said solid layer; c) allowing sa ...

2019

Unsupervised landmark analysis for jump detection in molecular dynamics simulations

Nicola Marzari, Boris Kozinsky, Leonid Kahle, Albert Daniel Musaelian

Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of the system's free energy surface. However, the analysis of trajectories for r ...

AMER PHYSICAL SOC2019

Naphthalene crystal shape prediction from molecular dynamics simulations

Pablo Miguel Piaggi, Michele Parrinello

We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturation by utilizing a recently proposed algorithm [Perego et al., J. Chem. Phys ...

2019

Studying the wettability of Si and eutectic Si-Zr alloy on carbon and silicon carbide by sessile drop experiments

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The contact angles of two different systems, molten silicon and a eutectic Si-8 at. pct Zr alloy and their evolution over timeon vitreous carbon and polycrystalline silicon carbide (SiC) substrates were investigated at 1500 degrees C under vacuum, as well ...

ELSEVIER SCI LTD2019

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