Calcined coal gangue (CCG) exhibits promising application potential in limestone-cement binary binders. However, the activity of CCG would possibly be weakened due to the particle agglomeration after calcination. In the present research, we tried to overco ...
A new Python code for the automated generation of realistic bulk calcium silicate hydrate (C-S-H) structures is introduced. The code was used to generate 400 structures with Ca/Si of 1.3, 1.5, 1.7, and 1.9. The generated structures are in excellent agreeme ...
Limestone calcined clay cement (LC3) is a promising material for producing cement with low CO2 emissions and properties similar to, or superior to, those of Portland cement (PC), but at 50 % clinker content (LC3-50). In many applications, lower strengths t ...
Nature is abundant in material platforms with anisotropic permittivities arising from symmetry reduction that feature a variety of extraordinary optical effects. Principal optical axes are essential characteristics for these effects that define light-matte ...
We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...
Electronic structure theory plays a central role in understanding properties of crystalline materials. Among all the ab initio methods, density functional theory (DFT) is the most popular choice due to its balance between accuracy and computational cost, a ...
Computational chemistry techniques offer tremendous potential for accelerating the discovery of sustainable chemical processes and reactions. However, the environmental impacts of the substantial computing power required for these digital methods are often ...
Treatment of Ziegler-Natta (ZN) catalysts with BCl3 improves their activity by increasing the number of active sites. Here we show how Ti-47/49 solid-state nuclear magnetic resonance (NMR) spectroscopy enables us to understand the electronic structure of t ...
Guanine crystals are frequently encountered in nature in the beta-polymorph to create structural colors, to enhance the vision of creatures, and for camouflage. Unfortunately, it is challenging to control the crystallization of guanine in aqueous condition ...
(Mg,Fe)O ferropericlase-magnesiow & uuml;stite has been proposed to host the majority of Earth's sodium, but the mechanism and capacity for incorporating the alkali cation remain unclear. In this work, experiments in the laser-heated diamond anvil cell and ...
The effect of equilibration time on the composition, structure and solubility of calcium aluminate silicate hydrate (C-A-S-H) was investigated in 0.5 M NaOH solutions at Al/Si = 0.1. Longer equilibration time led to longer silica chains, to less Na and, to ...
From the stability of colloidal suspensions to the charging of electrodes, electric double layers play a pivotal role in aqueous systems. The interactions between interfaces, water molecules, ions and other solutes making up the electrical double layer spa ...
Empowered by ever-increasing computational power and algorithmic developments, electronic-structure simulations continue to drive research and innovation in materials science. In this context, ab-initio calculations offer an unbiased platform for the under ...
The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...
High-strength metal alloys achieve their performance via careful control of precipitates and solutes.
The nucleation, growth, and kinetics of precipitation, and the resulting mechanical properties, are inherently atomic scale phenomena, particularly during ...
An extensive understanding of WO3 and WSe2 bulk crystalline structures and explicit solvent effects on (001)-WO3 and (100)-WSe2 facets are essential for design of efficient (photo) electrocatalysts. The atomistic level understanding of both WO(3 )and WSe2 ...
Carbonation treatment is a promising option to enhance recycled concrete aggregate (RCA) quality and eventually improve concrete performance. This study investigated the multi-scale mechanical properties of calcium silicate hydrates (C-S-H) in a mature ali ...
Efficient theoretical methods for the structural analysis of nanoparticles are very much needed. Here the authors demonstrate the use of machine-learning force fields and of a data-driven approach to study the thermodynamical stability and elucidate the me ...
