相关论文: On Stress-Strain Responses and Young's Moduli of S…

The determination of mechanical properties such as the Young's modulus provides an important means to compare classical molecular dynamics simulations with materials. In this respect, ultra-thin materials hold several challenges: their…

The rheological parameters of materials are determined in the industry according to international standards established generally on the basis of widespread techniques and robust methods of estimation. Concerning solid polymers and the…

We present a second-nearest-neighbor Modified Embedded Atom Method (2NN--MEAM) potential for Scandium (Sc) and Aluminum-Scandium (Al--Sc) alloys that unifies cohesive, thermodynamic, and solidification behavior within a single transferable…

Metallic glasses are frequently used as structural materials. Therefore, it is important to develop methods to predict their mechanical response as a function of the microstructure prior to loading. We develop a coarse-grained spring…

This paper focuses on molecular dynamics (MD) modeling of graphene reinforced cross-linked epoxy (Gr-Ep) nanocomposite. The goal is to study the influence of geometry, and concentration of reinforcing nanographene sheet (NGS) on interfacial…

Unlike classical elasticity, where stresses arise from deformations relative to a stress-free reference configuration, rigidity in amorphous systems is maintained by disordered force networks that generate internal prestress. Previously, we…

To quantify charge transport through molecular junctions fabricated using the conducting probe atomic force microscopy (CP-AFM) platform, information on the number of molecules $N$ per junction is absolutely necessary. $N$ can be currently…

In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…

Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…

Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…

Ni-based superalloy Inconel-718 is ubiquitous in metal 3D printing where high cooling rate and thermal gradient are present. These manufacturing conditions are conducive to high initial dislocation density and porosity or void in the…

We present a concurrent Monte Carlo (MC) - molecular dynamics (MD) approach to modeling of matter response to excitation of its electronic system. The two methods are combined on-the-fly at each time step in one code, TREKIS-4. The MC model…

We present a systematic coarse-graining (CG) strategy for many particle molecular systems based on cluster expansion techniques. We construct a hierarchy of coarse-grained Hamiltonians with interaction potentials consisting of two, three…

This paper presents an extended coarse-grained investigation of the elastic properties of polystyrene. In particular, we employ the well-known MARTINI force field and its modifications to perform extended molecular dynamics simulations at…

Argon molecular dynamics (MD) simulations are performed with a newly developed MD program, Easy M(1)odular M(2)olecular M(3)echanics (EM3). The program was developed in an object-oriented fashion containing classes for each critical part of…

The influence of pre-strain and temperature on the superior properties exhibited by an Nb nanowire embedded in a NiTi shape memory alloy (SMA) are investigated via molecular dynamics simulations. To this end, a new Nb-Ni-Ti ternary…

The Peierls stress for a [111]-screw dislocation in bcc Tantalum is calculated using an embedded atom potential. More importantly, a method is presented which allows accurate calculations of the Peierls stress in the smallest periodic…

Molecular dynamics (MD) simulations of crystalline poly(ethylene oxide) (PEO) have been carried out in order to study its vibrational properties. The vibrational density of states has been calculated using a normal mode analysis (NMA) and…

To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework…

The smooth particle mesh Ewald (SPME) method is the standard method for computing the electrostatic interactions in the molecular simulations. In this work, the multiple staggered mesh Ewald (MSME) method is proposed to boost the accuracy…