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The interaction between water and ions within droplets plays a key role in the chemical reactivity of atmospheric and man-made aerosols. Here we report direct computational evidence that in supercooled aqueous nanodroplets a lower density…
In recent years significant attention has been attracted to proposals which utilize DNA for nanotechnological applications. Potential applications of these ideas range from the programmable self-assembly of colloidal crystals, to biosensors…
Biomolecules exhibit dynamic conformations critical to their functions, yet observing these processes at the single-molecule level under native conditions remains a formidable challenge. While surface immobilization has been widely used to…
Electrostatic interactions between macroions largely govern the equilibrium thermodynamic and dynamical properties of charge-stabilized colloidal suspensions and polyelectrolyte solutions. Predicting the properties of such complex,…
Understanding the behavior of charged complex fluids is crucial for a plethora of important industrial, technological, and medical applications. Using coarse-grained molecular dynamics simulations, here we investigate the properties of a…
Membranes consist of pores and the walls of these pores are often charged. In contact with an aqueous solution, the pores fill with water and ions migrate from solution into the pores until chemical equilibrium is reached. The distribution…
The energy and baryon densities in heavy ion collisions are estimated by analytically solving a 1+1 dimensional hydrodynamical model with source terms. Particularly, a competition between the energy and baryon sources and the expansion of…
The design and development of inexpensive highly efficient electrocatalysts for hydrogen production, underpins several emerging clean-energy technologies. In this work, for the first time, molybdenum disulfide (MoS2) nanodots have been…
Innovations in batteries take years to formulate and commercialize, requiring extensive experimentation during the design and optimization phases. We approached the design and selection of a battery electrolyte through a black-box…
Carbon nanotubes exhibit many unique intrinsic physical and chemical properties and have been intensively explored for biological and biomedical applications. In this review, we summarize the main results of our and other groups in this…
Investigating the correlations between dynamic and static storage properties of nanoporous electrodes is beneficial for further progress of supercapacitors-based technologies. While the dependence of the capacitance on the pores' sizes is…
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
This study utilizes molecular dynamics simulations to scrutinize the influence of type and volume fraction of nanoparticle on the density of nanofluids, i.e. silver (as a hydrophilic case) and titanium dioxide (as a hydrophobic case)…
In order to understand the physical processes of nanopore experiments at the molecular level, microscopic information from molecular dynamics is greatly needed. Coarse-grained models are a good alternative to classical all-atom models since…
Porous graphene has high mechanical strength and atomic layer thickness, which make it a promising material for material separation and biomolecule sensing. Electrostatic interactions between charges in aqueous solution are a kind of strong…
It is well-known that the architecture of macromolecules plays an important role in the hydrodynamics and viscosity of its semi-diluted solutions. However, the systematic study of the rheology of macromolecules with complex topology, such…
We develop a multi-scale approach to simulate hydrated nanobio systems under realistic condi- tions (e.g., nanoparticles and protein solutions at physiological conditions over time-scales up to hours). We combine atomistic simulations of…
PCMSolver is an open-source library for continuum electrostatic solvation. It can be combined with any quantum chemistry code and requires a minimal interface with the host program, greatly reducing programming effort. As input, PCMSolver…
Aqueous batteries play an increasingly important role for the development of sustainable and safety-prioritised energy storage solutions. Compared to conventional lithium-ion batteries, the cell chemistry in aqueous batteries share many…
Electroosmosis is a fascinating effect where liquid motion is induced by an applied electric field. Counter ions accumulate in the vicinity of charged surfaces, triggering a coupling between liquid mass transport and external electric…