相关论文: Evaluation of Force Fields for Molecular Dynamics …
We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
The article proposes generalizations of the macroscopic model of plasma of scalar charged particles to the cases of inter-particle interaction with multiple scalar fields and negative effective masses of these particles. The model is based…
The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…
Atomic Force Microscopy (AFM) has a great potential as a tool to characterize mechanical and morphological properties of living cells; these properties have been shown to correlate with cells' fate and patho-physiological state in view of…
Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Molecular dynamics computer simulations which employ the embedded-atom potential show that nanowires of gold exist as multishelled structures. We simulate double-walled gold nanowires and calculate the capacitance of a finite nanometer-size…
Optically-levitated dielectric particles can serve as ultra-sensitive detectors of feeble forces and torques, as tools for use in quantum information science, and as a testbed for quantum coherence in macroscopic systems. Knowledge of the…
In this work, we combine electron microscopy measurements of the surface compositions in Cu-Au nanoparticles and atomistic simulations to investigate the effect of gold segregation. While this mechanism has been extensively investigated…
In this work we introduce an effective approach to quantize the electromagnetic response of plasmonic metallic nanostructures. Their shape is arbitrary and they feature a realistic description of the frequency-dependent metal dielectric…
This manuscript provides a general approach to the investigation of field quantization in high-curvature geometries. The models and calculations can help with understanding the elastic and inelastic scattering of photons and electrons in…
Supported metal nanoparticle (NP) catalysts are vital for the sustainable production of chemicals, but their design and implementation are limited by the ability to identify and characterize their structures and atomic sites that are…
Given the power of large language and large vision models, it is of profound and fundamental interest to ask if a foundational model based on data and parameter scaling laws and pre-training strategies is possible for learned simulations of…
We present a phase-field model for simulating the solid-state dewetting of anisotropic crystalline films on non-planar substrates. This model exploits two order parameters to trace implicitly the crystal free surface and the substrate…
Understanding failure in nanomaterials is critical for the design of reliable structural materials and small-scale devices that have components or microstructural elements at the nanometer length scale. No consensus exists on the effect of…
The physical processes at the interface of a low-temperature plasma and a solid are extremely complex. They involve a huge number of elementary processes in the plasma, in the solid as well as charge, momentum and energy transfer across the…
Tension-compression asymmetry is a notable feature of plasticity in bcc single crystals. Recent experiments reveal striking differences in the plasticity of bcc nanopillars for tension and compression. Here we present results from molecular…
Strong coupling between molecules and quantized fields has emerged as an effective methodology to engineer molecular properties. New hybrid states are formed when molecules interact with quantized fields. Since the properties of these…
The development of reliable and extensible molecular mechanics (MM) force fields -- fast, empirical models characterizing the potential energy surface of molecular systems -- is indispensable for biomolecular simulation and computer-aided…