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Proton ordering in water ice is a paradigmatic order-disorder transition in a locally constrained system. The ice rules require exactly two hydrogens close to each oxygen, restricting the disorder to an exponentially large yet strongly…
Solvent plays an important role in the relative motion of nanoscopic bodies, and the study of such phenomena can help elucidate the mechanism of hydrophobic assembly, as well as the influence of solvent-mediated effects on in vivo motion in…
We investigate the dynamics of a fluid of dipolar hard spheres in its liquid and glassy phase, with emphasis on the microscopic time or frequency regime. This system shows rather different glass transition scenarios related to its rich…
We used modified Arrhenius approximations to analyze the known temperature dependences (TDs) of water microstructure parameters and its dynamic characteristics. The analysis of activation energies showed a significant difference in the…
The dynamics of water in aqueous solutions of three homologous disaccharides, namely trehalose, maltose and sucrose, has been analyzed by means of molecular dynamics simulations in the 0-66 wt % concentration range. The low-frequency…
Interfacial interactions significantly alter the fundamental properties of water confined in mesoporous structures, with crucial implications for geological, physicochemical, and biological processes. Herein, we focused on the effect of…
Studying the freezing of saltwater on a molecular level is of fundamental importance for improving freeze desalination techniques. Here, we investigate the freezing process of NaCl solutions using a combination of x-ray diffraction and…
The marginal ice zone is a highly dynamical region where sea ice and ocean waves interact. Large-scale sea ice models only compute domain-averaged responses. As the majority of the marginal ice zone consists of mobile ice floes surrounded…
Molecular dynamics simulations are performed to study the temperature-dependent dynamics and structures of the hydration shells of elastin-like and collagen-like peptides. For both model peptides, it is consistently observed that, upon…
We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…
Solvation in 1-ethyl-3-methylmidazolium chloride and in 1-ethyl-3-methylimidazolium hexafluorophosphate near equilibrium is investigated via molecular dynamics computer simulations with diatomic and benzenelike molecules employed as probe…
Ionic liquids (ILs) feature a tailorable and wide range of structural, chemical and electronic properties that make this class of materials suitable to a broad variety of forefront applications in next-generation electronics. Yet, their…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
We briefly review the effects of selective solvation of ions in aqueous mixtures, where the ion densities and the composition fluctuations are strongly coupled. We then examine the surface tension \gamma of a liquid-liquid interface in the…
Water is a polar solvent and hence supports the bulk dissociation of itself and its solutes into ions, and the re-association of these ions into neutral molecules in a dynamic equilibrium, e.g., ${\rm H_2O_2}\leftrightharpoons {\rm…
Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between hydrophobic solutes with increasing…
Molecular dynamics simulations of aqueous potassium nitrate solution reveal a highly complex rotational dynamics of nitrate ions where, superimposed on the expected continuous Brownian motion, are large amplitude angular jumps that are…
The interactions of a hydrophilic surface with water can significantly influence the characteristics of the liquid water interface. In this manuscript, we explore this influence by studying the molecular structure of liquid water at a…
Interfacial polar molecules feature a strongly anisotropic response to applied electric field, favoring dipole orientations parallel to the interface. In water, in particular, this effect combines with generic orientational preferences…