Data-driven modeling methods and techniques for pharmaceutical processes
Y Dong, T Yang, Y **ng, J Du, Q Meng - Processes, 2023 - mdpi.com
As one of the most influential industries in public health and the global economy, the
pharmaceutical industry is facing multiple challenges in drug research, development and …
pharmaceutical industry is facing multiple challenges in drug research, development and …
Non-equilibrium modeling of concentration-driven processes with constant chemical potential molecular dynamics simulations
Conspectus Concentration-driven processes in solution, ie, phenomena that are sustained
by persistent concentration gradients, such as crystallization and surface adsorption, are …
by persistent concentration gradients, such as crystallization and surface adsorption, are …
Relation between Double Layer Structure, Capacitance, and Surface Tension in Electrowetting of Graphene and Aqueous Electrolytes
Deciphering the mechanisms of charge storage on carbon-based materials is pivotal for the
development of next-generation electrochemical energy storage systems. Graphene, the …
development of next-generation electrochemical energy storage systems. Graphene, the …
The dramatic effect of water structure on hydration forces and the electrical double layer
Forces between hydrophilic surfaces mediated by water are important in various systems
from lipid membranes and solid surfaces to colloids and macromolecules, first discovered as …
from lipid membranes and solid surfaces to colloids and macromolecules, first discovered as …
Topological properties of interfacial hydrogen bond networks
Hydrogen bonds play a crucial role in the anomalous behavior of water. While the properties
of individual hydrogen bonds have been extensively studied, the topological characteristics …
of individual hydrogen bonds have been extensively studied, the topological characteristics …
Predicting the charge density response in metal electrodes
The computational study of energy storage and conversion processes calls for simulation
techniques that can reproduce the electronic response of metal electrodes under electric …
techniques that can reproduce the electronic response of metal electrodes under electric …
Properties of aqueous electrolyte solutions at carbon electrodes: effects of concentration and surface charge on solution structure, ion clustering and thermodynamics …
Surfaces are able to control physical–chemical processes in multi-component solution
systems and, as such, find application in a wide range of technological devices …
systems and, as such, find application in a wide range of technological devices …
Chemical physics of electrochemical energy materials
L Zhuang, Y **a, Q Zhang, H Kim - The Journal of Chemical Physics, 2023 - pubs.aip.org
Probing the chemistry and materials science of electrochemical energy materials is a central
topic in both chemical physics and energy chemistry due to the increasingly important role of …
topic in both chemical physics and energy chemistry due to the increasingly important role of …
Solid-liquid interfacial free energy from computer simulations: Challenges and recent advances
The theory of interfacial properties in liquid-liquid or liquid-vapour systems is nearly 200
years old. The advent of computational tools has greatly advanced the field, mainly through …
years old. The advent of computational tools has greatly advanced the field, mainly through …
[PDF][PDF] Multiscale Modelling of Wettability of Graphene/Graphite
Z Wei - 2023 - researchgate.net
231 MPa due to the vdWs forces was obtained. In the same system, the confined water forms
a mobile, liquid monolayer with a diffusion coefficient of 4.0× 10–5 cm2 s–1, much higher …
a mobile, liquid monolayer with a diffusion coefficient of 4.0× 10–5 cm2 s–1, much higher …