Mechanisms of cement hydration
JW Bullard, HM Jennings, RA Livingston… - Cement and concrete …, 2011 - Elsevier
The current state of knowledge of cement hydration mechanisms is reviewed, including the
origin of the period of slow reaction in alite and cement, the nature of the acceleration …
origin of the period of slow reaction in alite and cement, the nature of the acceleration …
Modeling and simulation of cement hydration kinetics and microstructure development
Efforts to model and simulate the highly complex cement hydration process over the past
40years are reviewed, covering different modeling approaches such as single particle …
40years are reviewed, covering different modeling approaches such as single particle …
Special phase transformation and crystal growth pathways observed in nanoparticles
Phase transformation and crystal growth in nanoparticles may happen via mechanisms
distinct from those in bulk materials. We combine experimental studies of as-synthesized …
distinct from those in bulk materials. We combine experimental studies of as-synthesized …
Computation of elastic properties of Portland cement using molecular dynamics
There is a growing interest in relating nanostructures to the macro properties of engineering
materials such as composites and cement materials. Better understanding of structure and …
materials such as composites and cement materials. Better understanding of structure and …
Free energy change of aggregation of nanoparticles
We used molecular dynamics simulations to calculate the free energy change due to
aggregation of MgO nanoparticles in vacuum and examine its dependence on particle size …
aggregation of MgO nanoparticles in vacuum and examine its dependence on particle size …
Reactions at surfaces: A new approach integrating interferometry and kinetic simulations
A Luttge, RS Arvidson - Journal of the American Ceramic …, 2010 - Wiley Online Library
Significant insight into reaction mechanism can be derived from the analysis of surface
topography and kinetics of alteration of interfaces as a function of their environment. These …
topography and kinetics of alteration of interfaces as a function of their environment. These …
Large self-diffusion of water on brucite surface by ab initio potential energy surface and molecular dynamics simulations
H Sakuma, T Tsuchiya, K Kawamura, K Otsuki - Surface science, 2003 - Elsevier
Mobility of water at the (0001) surfaces of brucite has been studied using a molecular
dynamics method. Ab initio model potential for the water–brucite interaction has been …
dynamics method. Ab initio model potential for the water–brucite interaction has been …
Atomistic simulation of the structure and segregation to the (0001) and surfaces of Fe2O3
The segregation of ten isovalent impurities (Al 3+ Cr 3+, Eu 3+, Gd 3+, Ho 3+, La 3+, Lu 3+,
Nd 3+, Tb 3+, Y 3+) to the and the (0001) surfaces of haematite (α-Fe 2 O 3) have been …
Nd 3+, Tb 3+, Y 3+) to the and the (0001) surfaces of haematite (α-Fe 2 O 3) have been …
Local behavior of water molecules on brucite, talc, and halite surfaces: a molecular dynamics study
H Sakuma, T Tsuchiya, K Kawamura… - Molecular Simulation, 2004 - Taylor & Francis
The structural and dynamic properties of water between brucite (0001), talc (001), and halite
(100) surfaces have been calculated by classical molecular dynamics (MD) simulations at …
(100) surfaces have been calculated by classical molecular dynamics (MD) simulations at …
Calculating the vibrational thermodynamic properties of bulk oxides using lattice dynamics and molecular dynamics
In this paper we outline an approach for calculating the vibrational thermodynamic
properties of an inorganic solid from a molecular dynamics simulation and then compare …
properties of an inorganic solid from a molecular dynamics simulation and then compare …