Characterization, synthesis and catalysis of hydrotalcite-related materials for highly efficient materials transformations
S Nishimura, A Takagaki, K Ebitani - Green Chemistry, 2013 - pubs.rsc.org
This review is intended to introduce recent progress in the characterization, synthesis and
catalysis of hydrotalcite (HT) and HT-related materials. NMR, in situ neutron diffraction and …
catalysis of hydrotalcite (HT) and HT-related materials. NMR, in situ neutron diffraction and …
Advances in clayff molecular simulation of layered and nanoporous materials and their aqueous interfaces
RT Cygan, JA Greathouse… - The Journal of Physical …, 2021 - ACS Publications
As a general-purpose force field for molecular simulations of layered materials and their fluid
interfaces, Clayff continues to see broad usage in atomistic computational modeling for …
interfaces, Clayff continues to see broad usage in atomistic computational modeling for …
Structure of hydrated gibbsite and brucite edge surfaces: DFT results and further development of the ClayFF classical force field with metal–O–H angle bending terms
M Pouvreau, JA Greathouse, RT Cygan… - The Journal of …, 2017 - ACS Publications
Molecular scale understanding of the structure and properties of aqueous interfaces with
clays, metal (oxy-) hydroxides, layered double hydroxides, and other inorganic phases is …
clays, metal (oxy-) hydroxides, layered double hydroxides, and other inorganic phases is …
Outstanding performance of rehydrated Mg-Al hydrotalcites as heterogeneous methanolysis catalysts for the synthesis of biodiesel
A Navajas, I Campo, A Moral, J Echave, O Sanz… - Fuel, 2018 - Elsevier
There is still a need for active, selective and stable heterogeneous catalysts for the synthesis
of biodiesel. In this work, magnesium-aluminium hydrotalcites with Mg/Al molar ratios within …
of biodiesel. In this work, magnesium-aluminium hydrotalcites with Mg/Al molar ratios within …
Structure of hydrated kaolinite edge surfaces: DFT results and further development of the ClayFF classical force field with metal–O–H angle bending terms
M Pouvreau, JA Greathouse, RT Cygan… - The Journal of …, 2019 - ACS Publications
Toward the development of classical force fields for the accurate modeling of clay mineral-
water systems, we have extended the use of metal–O–H (M–O–H) angle bending terms to …
water systems, we have extended the use of metal–O–H (M–O–H) angle bending terms to …
Crystal engineering in continuous plug-flow crystallizers
MO Besenhard, P Neugebauer… - Crystal growth & …, 2017 - ACS Publications
Size, shape, and polymorphic form are the critical attributes of crystalline particles and
represent the major focus of today's crystallization process design. This work demonstrates …
represent the major focus of today's crystallization process design. This work demonstrates …
Atomic-resolution three-dimensional hydration structures on a heterogeneously charged surface
K Umeda, L Zivanovic, K Kobayashi, J Ritala… - Nature …, 2017 - nature.com
Local hydration structures at the solid–liquid interface around boundary edges on
heterostructures are key to an atomic-level understanding of various physical, chemical and …
heterostructures are key to an atomic-level understanding of various physical, chemical and …
Adsorption of aqueous crude oil components on the basal surfaces of clay minerals: molecular simulations including salinity and temperature effects
JA Greathouse, RT Cygan, JT Fredrich… - The Journal of …, 2017 - ACS Publications
Molecular simulations of the adsorption of representative organic molecules onto the basal
surfaces of various clay minerals were used to assess the mechanisms of enhanced oil …
surfaces of various clay minerals were used to assess the mechanisms of enhanced oil …
Fabrication of Mg-Al hydrotalcite/carbon nanotubes hybrid base catalysts for efficient production of fructose from glucose
Efficient and selective glucose-to-fructose isomerization is a crucial step in biorefinery,
usually catalyzed by Lewis acid or Brønsted base catalyst. However, inferior selectivity of …
usually catalyzed by Lewis acid or Brønsted base catalyst. However, inferior selectivity of …
Molecular dynamics simulations of structural and mechanical properties of muscovite: pressure and temperature effects
SL Teich-McGoldrick, JA Greathouse… - The Journal of Physical …, 2012 - ACS Publications
Layered minerals comprise a large fraction of the soils and crustal rocks on Earth, and
knowledge of their anisotropic mechanical properties is essential for many varied …
knowledge of their anisotropic mechanical properties is essential for many varied …