相关论文: Molecular Simulation of Covalent Bond Dynamics in …
Four scenarios have been proposed for the low--temperature phase behavior of liquid water, each predicting different thermodynamics. The physical mechanism which leads to each is debated. Moreover, it is still unclear which of the scenarios…
Biological adhesion is a critical mechanical function of complex organisms operating at multiple scales. At the cellular scale, cell-cell adhesion is remarkably tunable to enable both cohesion and malleability during development,…
We report here a molecular dynamics simulation study on water and aqueous LiCl solutions confined in 1.6 nm cylindrical pores of silica to investigate a dynamical cross-over, observed earlier experimentally, wherein LiCl slows down confined…
We discuss how multichannel Kondo physics can arise in the setting of a localized level coupled to several bosonic Tomonaga-Luttinger liquid leads. We propose one physical realization involving ultracold bosonic atoms coupled to an atomic…
A symmetry-based approach for describing shape-coexistence, is presented in the framework of the interacting boson model of nuclei. It involves a construction of a number-conserving Hamiltonian which preserves the dynamical symmetry of…
Understanding the connection between thermodynamics and dynamics in glass-forming liquids remains a central challenge in condensed matter physics. In this study, we investigate a novel model system that enables a continuous crossover from a…
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
Different hypotheses have been proposed to explain the mechanism for the extremely low friction coefficient of carbon coatings and its undesired dependence on air humidity. A decisive atomistic insight is still lacking because of the…
We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular dynamics simulations of noble, molecular and metallic liquids and provide the direct evidence that liquid energy and specific heat are…
A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
The solidification behavior of liquid metal in a container under rapid cooling process is one of the major concerns to be analyzed. In order to analyze its fundamental behavior, a three- dimensional (3D) fluid dynamics simulation was…
Unlike crystalline solids, liquids lack long-range order, resulting in diffusive shear fluctuations rather than propagating waves. Simulations predict that liquids exhibit a $k$-gap in wave-vector space, where solid-like transverse waves…
We present an atomistic-continuum model to simulate ultrashort laser-induced melting processes in semiconductor solids on the example of silicon. The kinetics of transient non-equilibrium phase transition mechanisms is addressed with a…
We study the formation of a colloidal gel by means of Molecular Dynamics simulations of a model for colloidal suspensions. A slowing down with gel-like features is observed at low temperatures and low volume fractions, due to the formation…
Soft materials with a liquid component are an emerging paradigm in materials design. The incorporation of a liquid phase, such as water, liquid metals, or complex fluids, into solid materials imparts unique properties and characteristics…
The dynamical properties of entangled polymers originate from the dynamic constraints due to the uncrossability between polymer chains. We propose a highly coarse-grained simulation model with transient bonds for such dynamically…
We examine the dynamics of hard spheres and discs at high packing fractions in two and three dimensions, modeling the simplest systems exhibiting a glass transition. As it is well known, cooperativity and dynamic heterogeneity arise as…
An ever-increasing demand for high-performance silicon sensors requires complex sensor designs that are challenging to simulate and model. The combination of electrostatic finite element simulations with a transient Monte Carlo approach…