Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
Metadynamics is a powerful algorithm that can be used both for reconstructing the free
energy and for accelerating rare events in systems described by complex Hamiltonians, at …
energy and for accelerating rare events in systems described by complex Hamiltonians, at …
Formation and loss of metastable brucite: does Fe (II)-bearing brucite support microbial activity in serpentinizing ecosystems?
Ultramafic rocks undergo successive stages of hydration and oxidation during water/rock
interaction, giving rise to secondary minerals such as brucite, serpentine, magnetite and the …
interaction, giving rise to secondary minerals such as brucite, serpentine, magnetite and the …
Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics
Recently, we have introduced a new method, metadynamics, which is able to sample rarely
occurring transitions and to reconstruct the free energy as a function of several variables …
occurring transitions and to reconstruct the free energy as a function of several variables …
Assessing the accuracy of metadynamics
Metadynamics is a powerful technique that has been successfully exploited to explore the
multidimensional free energy surface of complex polyatomic systems and predict transition …
multidimensional free energy surface of complex polyatomic systems and predict transition …
Cation do** approach for nanotubular hydrosilicates curvature control and related applications
The past two decades have been marked by an increased interest in the synthesis and the
properties of geoinspired hydrosilicate nanoscrolls and nanotubes. The present review …
properties of geoinspired hydrosilicate nanoscrolls and nanotubes. The present review …
Carbonation, cementation, and stabilization of ultramafic mine tailings
Tailings dam failures can cause devastation to the environment, loss of human life, and
require expensive remediation. A promising approach for de-risking brucite-bearing …
require expensive remediation. A promising approach for de-risking brucite-bearing …
Adaptively biased molecular dynamics for free energy calculations
We present an adaptively biased molecular dynamics (ABMD) method for the computation of
the free energy surface of a reaction coordinate using nonequilibrium dynamics. The ABMD …
the free energy surface of a reaction coordinate using nonequilibrium dynamics. The ABMD …
Kinetics studies on wet and dry gas–solid carbonation of MgO and Mg (OH) 2 for CO 2 sequestration
Mineral carbonation is a carbon dioxide capture and storage (CCS) route that warrants
further investigation. Although most of the CCS research to date has been concerned with …
further investigation. Although most of the CCS research to date has been concerned with …
Fourier-Transform Infrared Analysis of the Dehydration Mechanism of Mg(OH)2 and Chemically Modified Mg(OH)2
Mg (OH) 2 is a medium-temperature chemical heat storage material. The addition of LiCl
and/or LiOH to Mg (OH) 2 has been reported to promote the dehydration of Mg (OH) 2 …
and/or LiOH to Mg (OH) 2 has been reported to promote the dehydration of Mg (OH) 2 …
Brucite [Mg (OH2)] carbonation in wet supercritical CO2: An in situ high pressure X-ray diffraction study
HT Schaef, CF Windisch Jr, BP McGrail… - … et Cosmochimica Acta, 2011 - Elsevier
Understanding mechanisms and kinetics of mineral carbonation reactions relevant to
sequestering carbon dioxide as a supercritical fluid (scCO2) in geologic formations is crucial …
sequestering carbon dioxide as a supercritical fluid (scCO2) in geologic formations is crucial …