Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations
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The unique structure and dynamics of the water hydrogen (H)-bond network enable a multitude of structures and chemical reactions in both bulk solutions and at interfaces. The underlying molecular interactions between water and dissolved electrolytes, organ ...
The central objective of this work is to revisit the development of the widely used Lewis acidity/basicity scales and seek possibilities for their eventual unification. The primary focus is on hydrogen bonding interactions which are dealt with the estimati ...
Academic Press Ltd- Elsevier Science Ltd2017
Understanding the structure and dynamics of water's constituent ions, proton and hydroxide, has been a subject of numerous experimental and theoretical studies over the last century. Besides their obvious importance in acid-base chemistry, these ions play ...
American Chemical Society2016
Calcium silicate hydrate (C-S-H) is the main hydrate phase in Portland cements. Its composition
varies depending on the Ca/Si ratio and on the presence of other ions such as aluminium (called CA-
S-H) or alkalis.
This thesis aimed to study the compositi ...
EPFL2014
,
Isotope substitution is extensively used to investigate the microscopic behavior of hydrogen bonded systems such as liquid water. The changes in structure and stability of these systems upon isotope substitution arise entirely from the quantum mechanical n ...
Defects are inevitably present in nanofluidic systems, yet the role they play in nanofluidic transport remains poorly understood. Here, we report ab initio molecular dynamics (AIMD) simulations of the friction of liquid water on defective graphene and boro ...
The development of microreactors that operate under harsh conditions is always of great interest for many applications. Here we present a microfabrication process based on low-temperature co-fired ceramic (LTCC) technology for producing microreactors which ...
The mol. and electronic structures of aq. I3- and I- ions have been investigated through ab initio mol. dynamics (MD) simulations and photoelectron (PE) spectroscopy of the iodine 4d core levels. Against the background of the theor. simulations, data from ...
2013
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Postimpregnation of Pd nanoparticles (NPs) stabilized within hyper-cross-linked polystyrene with sodium or potassium hydroxides of optimal concentration was found to significantly increase the catalytic activity for the partial hydrogenation of the C–C tri ...
American Chemical Society2017
,
The diffusion of protons and hydroxide ions along water wires provides an efficient mechanism for charge transport that is exploited by biological membrane channels and shows promise for technological applications such as fuel cells. However, what is lacki ...
