Molecular Dynamics Simulation of the Cu/Au Nanoparticle Alloying Process

Abstract

Sintering is an important approach for the alloying of different metals, which is affected by factors such as temperature, grain size, and material properties. And it represents a complex thermodynamic process. This paper had adopted the molecular dynamics methods to investigate the evolution process of nanostructure during the sintering of Cu and Au nanoparticles. The changes in crystalline during the nanosintering process were observed, and the radial distribution function of atoms, the shrinkage ratio, and the sintering neck of the systems were discussed. The initial sintering temperature and melting temperature of the system were obtained; at the same time, the characteristics of the sintering neck with changes in temperature during the nanosintering process were revealed.

Molecular Dynamics Simulation on Tensile Behavior of Cellulose at Different Strain Rates

“…If chemical treatment (such as strong alkali and heating) is used to remove cell wall components to obtain cellulose, this process will change the properties of the extracted cellulose resulting in biased test results [11]. Coupled with the small size of cellulose, it has been a challenge to characterize its mechanical properties through experimental tests [12]. Computer-based molecular dynamics simulation not only provides a method to solve these problems but also can reveal the properties of cellulose from the molecular level, providing a theoretical basis for the development of highperformance cellulose-based materials.…”

The role of size and nature in nanoparticle binding to a model lung membrane: an atomistic study

“…Thus far, very few atomistic MD simulations have been carried out to study NP-NP [27][28][29] and NP-membrane interactions 14,[30][31][32][33][34][35] . Most of the simulation efforts have focused on employing coarsegrained (CG) and continuum (elastic) theories for obtaining an generic understanding of the factors that control the four stages -particle adhesion to the membrane, stalled partially wrapped states, budding followed by scission, and membrane rupturein passive NP uptake via endocytosis.…”

Updates on Drug Designing Approach Through Computational Strategies: a Review

“…The use of MD simulation has rapidly increased. For instance, some researchers applied MD to simulate the melting process of small-sized metal clusters and used it to connect with inserted multi-core perspective to simulate the heating and melting process of Ni nanoclusters [ 133 , 134 ]. Similarly, MD simulation along with quantum chemical calculation procedures were used to evaluate diverse ionic liquids attained the fundamental characteristic, spectral characteristic (UV-Vis, IR, Raman, and NMR spectroscopy, etc.…”