Related papers: Ionic Clusters vs. Shear Viscosity in Aqueous Amin…
We study numerically the rheological properties of a slab of active gel close o the isotropic-nematic transition. The flow behavior shows strong dependence on sample size, boundary conditions, and on the bulk constitutive curve, which, on…
Even though nucleation is ubiquitous in different science and engineering problems, investigating nucleation is extremely difficult due to the complicated ranges of time and length scales involved. In this work, we simulate NaCl nucleation…
We use systematic 8 ns ab initio molecular dynamics (AIMD) to study the structure and dynamics of water in bulk, and close to both hydrophobic and hydrophilic (carbonyl) groups of tetramethylurea (TMU). We observe crossovers in the…
A quantitative understanding of the evaporative drying kinetics and nucleation rates of aqueous based aerosol droplets is important for a wide range of applications, from atmospheric aerosols to industrial processes such as spray drying.…
Supercooled liquids exhibit complicated dynamical behaviors: At the microscopic level, the dynamics is heterogeneous spatially, known as dynamic heterogeneity. At the macroscopic level, the shear viscosity $\eta$ decreases as shear rate…
The motion of the three-phase contact line between two immiscible fluids and a solid surface arises in a variety of wetting phenomena and technological applications. One challenge in continuum theory is the effective representation of…
The development of resilient and lightweight Aluminum alloys is central to advancing structural materials for energy-efficient engineering applications. To address this challenge, in this study, we explore the elastic properties of Al-Mg-Zr…
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…
Poly-vinlyacetate (PVAc) forms very stable and reproducible monolayers on the surface of water, a model system to understand polymer physics on two dimensions. A recently introduced technique is applied here to to study viscoelasticity of…
The values of molecular polarizabilities and softnesses of the twenty amino acids were computed ab initio (MP2). By using the iterative Hirshfeld scheme to partition the molecular electronic properties, we demonstrate that the values of the…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…
Electron-induced chemistry in imidazole (IMI) clusters embedded in helium nanodroplets (with an average size of 2$\times$10$^5$ He atoms) has been investigated with high-resoluton time-of-flight mass spectrometry. The formation of both,…
We employ a novel fluid-particle model to study the shearing behavior of granular soils under different saturation levels, ranging from the dry material via the capillary bridge regime to higher saturation levels with percolating clusters.…
The radiation- and photo- chemistry of room temperature ionic liquids (ILs) composed of ammonium, phosphonium, pyrrolidinium, and imidazolium cations and bis(triflyl)amide, dicyanamide, and bis(oxalato)borate anions, have been studied using…
Colloidal gels are formed by the aggregation of Brownian particles into clusters that are, in turn, part of a space-spanning percolated network. In practice, the microstructure of colloidal gels, which dictates their mechanical properties,…
The development of turbulent gas flows in the intra-cluster medium and in the core of a galaxy cluster is studied by means of adaptive mesh refinement (AMR) cosmological simulations. A series of six runs was performed, employing identical…
Shear viscosity plays a fundamental role in fluid dynamics from heavy-ion collisions to biological processes. Still, its microscopic mechanisms at the individual particle kinetic level remain a subject of ongoing research, specially in…
Molecular dynamics in pure water and aqueous salt solutions remain incompletely understood, partly due to the apparent contradictions between results from different spectroscopic techniques. In this work, we demonstrate, by detailed…
The majority of therapeutic monoclonal antibodies (mAbs) on the market are produced using Chinese Hamster Ovary (CHO) cells cultured at scale in chemically defined cell culture medium. Because of the high costs associated with mammalian…