On the compatibility of the Madrid-2019 force field for electrolytes with the TIP4P/Ice water model
The Madrid-2019 force field was recently developed to perform simulations of electrolytes in
water. The model was specifically parameterized for TIP4P/2005 water and uses scaled …
water. The model was specifically parameterized for TIP4P/2005 water and uses scaled …
Madrid-2019 force field: An extension to divalent cations Sr2+ and Ba2+
In this work, we present a parameterization of Sr 2+ and Ba 2+ cations, which expands the
alkali earth set of cations of the Madrid-2019 force field. We have tested the model against …
alkali earth set of cations of the Madrid-2019 force field. We have tested the model against …
TIP4P2005Ice: Simulating water with two molecular states
Rigid, non-polarizable water models are very efficient from a computational point of view,
and some of them have a great ability in predicting experimental properties. There is …
and some of them have a great ability in predicting experimental properties. There is …
Toward mitigating the impact of non-bulk defects on describing water structure in salt aqueous solutions: Characterizing solution density with a network-based …
J Han, Y Gao, Y Feng, Z Yu, J Wu… - The Journal of Chemical …, 2025 - pubs.aip.org
Structural indicators, also known as structural descriptors, including order parameters, have
been proposed to quantify the structural properties of water to account for its anomalous …
been proposed to quantify the structural properties of water to account for its anomalous …
Revealing molecular insights into surface charge and local viscosity in electroosmotic flows
M Masuduzzaman, BH Kim - Physics of Fluids, 2024 - pubs.aip.org
The limitations of the continuum theory in predicting osmotic response at the nanoscale stem
from its lack of molecular-level insight into local fluid properties and the interfacial structure …
from its lack of molecular-level insight into local fluid properties and the interfacial structure …
The temperature of maximum in density of aqueous solutions of nitrate and ammonium salts: Testing the Madrid-2019 force field
The shift in the temperature of maximum in density (TMD) at room pressure of aqueous
solutions of a set of five salts containing NO 3− and/or NH 4+ groups is studied both through …
solutions of a set of five salts containing NO 3− and/or NH 4+ groups is studied both through …
Gearing of nitrate ions in ammonium nitrate
N Du, X Wang, YY Zhu, C Long, P Ren… - The Journal of Chemical …, 2025 - pubs.aip.org
Reorienting polyatomic ions such as NH 4+ and NO 3− exhibit weak magnetic fields
because the ions at the extremities trace out current loops; if the periodic reorientations …
because the ions at the extremities trace out current loops; if the periodic reorientations …
Magnetism based on nitrate-nitrate interactions: The cases of LiNO, KRbNO, Ca(NO) and C(NH)NO
N Du, X Wang, RT Wang, E Xu, YY Zhu, Y Zhao… - arXiv preprint arXiv …, 2025 - arxiv.org
Long-range magnetic ordering of the orbital motion of oxygen atoms within NO $ _3 $$^-$
cations is identified from experimental measurements of the magnetic susceptibility $\chi …
cations is identified from experimental measurements of the magnetic susceptibility $\chi …
Screening and Design of Aqueous Zinc Battery Electrolytes Based on the Multimodal Optimization of Molecular Simulation
W Feng, L Zhang, Y Cheng, J Wu, C Wei, J Zhang… - 2025 - chemrxiv.org
Aqueous batteries, such as aqueous zinc-ion batteries (AZIB), have garnered significant
attention because of their advantages in intrinsic safety, low cost, and eco-friendliness …
attention because of their advantages in intrinsic safety, low cost, and eco-friendliness …