Research
Research
Research
Research
2,271+ open-access research outputs.
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transfer…
We report the electrochemical investigation and study the diffusion kinetics of boron doped Na$_{0.66}$Mn$_{0.8}$Fe$_{0.2}$O$_{2}$ (B-NMFO) cathode materials for sodium-ion batteries. Notably, the B-N…
Material properties are fundamentally dictated by multiscale phenomena, which often reach mesoscale in size. The {\mu}m mesoscale is also the size which can be observed directly under an optical micro…
We propose a multiscale computational method for thin-layer flows of complex fluids, termed the synchronized molecular dynamics (SMD) method, which directly couples local molecular dynamics (MD) simul…
We present molecular dynamics simulations of shallow Al implantation in 4H-SiC to clarify how implantation temperature and dose control defect evolution and dopant activation during early annealing. U…
Covalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas. However,…
Neural network potentials (NNPs) are rapidly changing the landscape of state-of-the-art molecular dynamics (MD) simulations. To make full use of this development, the community needs flexible, easy-to…
As an emerging magnetic phase, altermagnets (AMs) with collinear compensated magnetism in real space and alternating spin splitting in the band structure have attracted widespread attention. Here, bas…
Expressions for the thermodynamic and transport properties of plasmas are derived from quantum statistics in the form of equilibrium correlation functions. These can be evaluated using analytical meth…
Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, sin…
Chitosan is a highly versatile and sustainable polymer with a broad range of potential biological and materials engineering applications. Despite its versatility, the native brittleness of chitosan li…
The sodium dodecyl sulfate (SDS) surfactant is widely used in various applications, such as household products (e.g., shampoos, toothpaste, detergents, and cleaning products) and food manufacturing (e…
Hydroxyapatite (HAp) is the primary mineral component of various mineralized tissues in the human body, including bone and teeth, where it performs critical roles of structural support and load transm…
Scalar-induced gravitational waves (SIGWs) have recently attracted considerable interest, both as a possible explanation for the nanohertz signal reported by the Pulsar Timing Array (PTA) collaboratio…
Magnetic dipole (MD) transitions are intrinsically weak and highly sensitive to emitter orientation and position, making their controlled enhancement at optical frequencies particularly challenging. H…
Understanding the long-term transport of hydrogen isotopes in plasma-facing materials, such as tungsten, is critical for the steady-state operation of magnetic confinement fusion reactors. However, dy…
We develop a sub-lattice phase-field model of Hf1-xZrxO2 incorporating zirconium (Zr) concentration (x)-dependence. Our framework expands the time-dependent Ginzburg-Landau (TDGL) equation to the sub-…
We employed molecular dynamics simulations (MD) and Bennett's acceptance ratio method to compute the free energy of transfer (Delta G_trans) of phenol, methane, and 5-fluorouracil (5-FU) between bulk …
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for comp…
We present a data-driven approach for constructing generalized collisional kinetic models for inhomogeneous plasmas in one-dimensional physical space and three-dimensional velocity space (1D-3V). The …
Free open-access publishing with Google Scholar indexing.
Submission Guide →