相关论文: Reactive interatomic potentials and their geometri…
We introduced some contact potentials that can be written as a linear combination of the Dirac delta and its first derivative, the $\delta$-$\delta'$ interaction. After a simple general presentation in one dimension, we briefly discuss a…
Decoding the self-assembly mechanism of metal-organic frameworks is a crucial step in reducing trial-and-error tests in their synthesis protocols. Atomistic simulations have proven essential in revealing molecular-level features of MOF…
Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…
A geometrical model which captures the main ingredients governing atom-diatom collinear chemical reactions is proposed. This model is neither near-integrable nor hyperbolic, yet it is amenable to analysis using a combination of the recently…
Non-bonded potentials are included in most force fields and therefore widely used in classical molecular dynamics simulations of materials and interfacial phenomena. It is commonplace to truncate these potentials for computational…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
Dissipative phenomena manifest in multiple mechanical systems. In this dissertation, different geometric frameworks for modelling non-conservative dynamics are considered. The objective is to generalize several results from conservative…
A new effective field theory has been developed to describe shallow $P$-wave resonances using nonlocal, momentum-dependent two-body potentials. This approach is expected to facilitate many-body calculations and has been demonstrated to…
We introduce a model to study the collisions of two ultracold diatomic molecules in one dimension interacting via pairwise potentials. We present results for this system, and argue that it offers lessons for real molecular collisions in…
We model fission at barrier-top energies in a simplified model space that permits comparison of different components of the residual nucleon-nucleon interaction. The model space is built on particle-hole excitations of reference…
We report Molecular Dynamics simulations for a new model of tetrahedral network glass-former, based on short-range, spherical potentials. Despite the simplicity of the forcefield employed, our model reproduces some essential physical…
The recently developed effective interaction method for the hyperspherical harmonic formalism is extended to noncentral forces. Binding energies and radii of three- and four-body nuclei are calculated with AV6 and AV14 NN potentials.…
The excited states of polyatomic systems are rather complex, and often exhibit meta-stable dynamical behaviors. Static analysis of reaction pathway often fails to sufficiently characterize excited state motions due to their highly…
We propose a numerical methodology for the numerical simulation of distinct, interacting physical processes described by a combination of compressible, inert and reactive forms of the Euler equations, multiphase equations and elastoplastic…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
The recently developed structure model that uses the generator coordinate method to perform configuration mixing of angular-momentum projected wave functions, generated by constrained self-consistent relativistic mean-field calculations for…
Gravitational and electromagnetic interactions are Hamiltonian systems with forces between pairs of particles. We propose an alternative: Hamiltonian dynamics with triplet interactions between point particles. Our system has a potential…
We discuss recent theoretical developments in low-energy heavy-ion reactions. To this end, we put emphasis on a viewpoint of probing nuclear shapes with heavy-ion reactions. We first discuss a single-channel problem with an optical…
We present here potential dependent mechanical properties of amorphous silicon studied through molecular dynamics (MD) at low temperature. On average, the localization of elementary plastic events and the co-ordination defect-sites appears…
Tetrahedral interactions describe the behaviour of the most abundant and technologically important materials on Earth, such as water, silicon, carbon, germanium, and countless others. Despite their differences, these materials share unique…