Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Quantum mechanical metric for internal cohesion in cement crystals.

ABSTRACT: Calcium silicate hydrate (CSH) is the main binding phase of Portland cement, the single most important structural material in use worldwide. Due to the complex structure and chemistry of CSH at various length scales, the focus has progressively turned towards its atomic level comprehension. We study electronic structure and bonding of a large subset of the known CSH minerals. Our results reveal a wide range of contributions from each type of bonding, especially hydrogen bonding, which should enable critical analysis of spectroscopic measurements and construction of realistic C-S-H models. We find the total bond order density (TBOD) as the ideal overall metric for assessing crystal cohesion of these complex materials and should replace conventional measures such as Ca:Si ratio. A rarely known orthorhombic phase Suolunite is found to have higher cohesion (TBOD) in comparison to Jennite and Tobermorite, which are considered the backbone of hydrated Portland cement.

SUBMITTER: Dharmawardhana CC

PROVIDER: S-EPMC4256593 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Quantum mechanical metric for internal cohesion in cement crystals.

Dharmawardhana C C CC Misra A A Ching Wai-Yim WY

Scientific reports 20141205

Calcium silicate hydrate (CSH) is the main binding phase of Portland cement, the single most important structural material in use worldwide. Due to the complex structure and chemistry of CSH at various length scales, the focus has progressively turned towards its atomic level comprehension. We study electronic structure and bonding of a large subset of the known CSH minerals. Our results reveal a wide range of contributions from each type of bonding, especially hydrogen bonding, which should ena ...[more]

PMID: 25476741

Similar Datasets

Quantum mechanical which-way experiment with an internal degree of freedom.

Project description:For a particle travelling through an interferometer, the trade-off between the available which-way information and the interference visibility provides a lucid manifestation of the quantum mechanical wave-particle duality. Here we analyse this relation for a particle possessing an internal degree of freedom such as spin. We quantify the trade-off with a general inequality that paints an unexpectedly intricate picture of wave-particle duality when internal states are involved. Strikingly, in some instances which-way information becomes erased by introducing classical uncertainty in the internal degree of freedom. Furthermore, even imperfect interference visibility measured for a suitable set of spin preparations can be sufficient to infer absence of which-way information. General results are illustrated with a proof-of-principle single-photon experiment.

| S-EPMC3826620 | biostudies-other

Quantum ferroelectricity in charge-transfer complex crystals.

Project description:Quantum phase transition achieved by fine tuning the continuous phase transition down to zero kelvin is a challenge for solid state science. Critical phenomena distinct from the effects of thermal fluctuations can materialize when the electronic, structural or magnetic long-range order is perturbed by quantum fluctuations between degenerate ground states. Here we have developed chemically pure tetrahalo-p-benzoquinones of n iodine and 4-n bromine substituents (QBr4-nIn, n=0-4) to search for ferroelectric charge-transfer complexes with tetrathiafulvalene (TTF). Among them, TTF-QBr2I2 exhibits a ferroelectric neutral-ionic phase transition, which is continuously controlled over a wide temperature range from near-zero kelvin to room temperature under hydrostatic pressure. Quantum critical behaviour is accompanied by a much larger permittivity than those of other neutral-ionic transition compounds, such as well-known ferroelectric complex of TTF-QCl4 and quantum antiferroelectric of dimethyl-TTF-QBr4. By contrast, TTF-QBr3I complex, another member of this compound family, shows complete suppression of the ferroelectric spin-Peierls-type phase transition.

| S-EPMC4490386 | biostudies-literature

Simulating complex quantum networks with time crystals.

Project description:Crystals arise as the result of the breaking of a spatial translation symmetry. Similarly, translation symmetries can also be broken in time so that discrete time crystals appear. Here, we introduce a method to describe, characterize, and explore the physical phenomena related to this phase of matter using tools from graph theory. The analysis of the graphs allows to visualizing time-crystalline order and to analyze features of the quantum system. For example, we explore in detail the melting process of a minimal model of a period-2 discrete time crystal and describe it in terms of the evolution of the associated graph structure. We show that during the melting process, the network evolution exhibits an emergent preferential attachment mechanism, directly associated with the existence of scale-free networks. Thus, our strategy allows us to propose a previously unexplored far-reaching application of time crystals as a quantum simulator of complex quantum networks.

| S-EPMC7567590 | biostudies-literature

Quantum mechanical studies of lincosamides.

Project description:Lincosamides are a class of antibiotics used both in clinical and veterinary practice for a wide range of pathogens. This group of drugs inhibits the activity of the bacterial ribosome by binding to the 23S RNA of the large ribosomal subunit and blocking protein synthesis. Currently, three X-ray structures of the ribosome in complex with clindamycin are available in the Protein Data Bank, which reveal that there are two distinct conformations of the pyrrolidinyl propyl group of the bound clindamycin. In this work, we used quantum mechanical methods to investigate the probable conformations of clindamycin in order to explain the two binding modes in the ribosomal 23S RNA. We studied three lincosamide antibiotics: clindamycin, lincomycin, and pirlimycin at the B3LYP level with the 6-31G** basis set. The focus of our work was to connect the conformational landscape and electron densities of the two clindamycin conformers found experimentally with their physicochemical properties. For both functional conformers, we applied natural bond orbital (NBO) analysis and the atoms in molecules (AIM) theory, and calculated the NMR parameters. Based on the results obtained, we were able to show that the structure with the intramolecular hydrogen bond C=O…H-O is the most stable conformer of clindamycin. The charge transfer between the pyrrolidine-derivative ring and the six-atom sugar (methylthiolincosamide), which are linked via an amide bond, was found to be the dominant factor influencing the high stability of this conformer.

| S-EPMC3360846 | biostudies-literature

Universal mechanical exfoliation of large-area 2D crystals.

Project description:Two-dimensional materials provide extraordinary opportunities for exploring phenomena arising in atomically thin crystals. Beginning with the first isolation of graphene, mechanical exfoliation has been a key to provide high-quality two-dimensional materials, but despite improvements it is still limited in yield, lateral size and contamination. Here we introduce a contamination-free, one-step and universal Au-assisted mechanical exfoliation method and demonstrate its effectiveness by isolating 40 types of single-crystalline monolayers, including elemental two-dimensional crystals, metal-dichalcogenides, magnets and superconductors. Most of them are of millimeter-size and high-quality, as shown by transfer-free measurements of electron microscopy, photo spectroscopies and electrical transport. Large suspended two-dimensional crystals and heterojunctions were also prepared with high-yield. Enhanced adhesion between the crystals and the substrates enables such efficient exfoliation, for which we identify a gold-assisted exfoliation method that underpins a universal route for producing large-area monolayers and thus supports studies of fundamental properties and potential application of two-dimensional materials.

| S-EPMC7228924 | biostudies-literature

Fast and accurate quantum Monte Carlo for molecular crystals.

Project description:Computer simulation plays a central role in modern-day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of materials of great technological importance which are challenging for even the most sophisticated ab initio electronic structure theories to accurately describe. This is partly because they are held together by a balance of weak intermolecular forces but also because the primitive cells of molecular crystals are often substantially larger than those of atomic solids. Here, we demonstrate that diffusion quantum Monte Carlo (DMC) delivers subchemical accuracy for a diverse set of molecular crystals at a surprisingly moderate computational cost. As such, we anticipate that DMC can play an important role in understanding and predicting the properties of a large number of molecular crystals, including those built from relatively large molecules which are far beyond reach of other high-accuracy methods.

| S-EPMC5828600 | biostudies-literature

Experimental evidence of quantum radiation reaction in aligned crystals.

Project description:Quantum radiation reaction is the influence of multiple photon emissions from a charged particle on the particle's dynamics, characterized by a significant energy-momentum loss per emission. Here we report experimental radiation emission spectra from ultrarelativistic positrons in silicon in a regime where quantum radiation reaction effects dominate the positron's dynamics. Our analysis shows that while the widely used quantum approach is overall the best model, it does not completely describe all the data in this regime. Thus, these experimental findings may prompt seeking more generally valid methods to describe quantum radiation reaction. This experiment is a fundamental test of quantum electrodynamics in a regime where the dynamics of charged particles is strongly influenced not only by the external electromagnetic fields but also by the radiation field generated by the charges themselves and where each photon emission may significantly reduce the energy of the charge.

| S-EPMC5824952 | biostudies-literature

Mechanical Properties and Durability of CNT Cement Composites.

Project description:In the present paper, changes in mechanical properties of Portland cement-based mortars due to the addition of carbon nanotubes (CNT) and corrosion of embedded steel rebars in CNT cement pastes are reported. Bending strength, compression strength, porosity and density of mortars were determined and related to the CNT dosages. CNT cement paste specimens were exposed to carbonation and chloride attacks, and results on steel corrosion rate tests were related to CNT dosages. The increase in CNT content implies no significant variations of mechanical properties but higher steel corrosion intensities were observed.

| S-EPMC5453286 | biostudies-other

Mechanical and In Vitro Biocompatibility of Brushite Cement Modified by Polyethylene Glycol.

Project description:Brushite (dicalcium phosphate dihydrate, DCPD) cement, owing to its high solubility in physiological condition and ability to guide new bone formation, is widely used to treat bone defects. In the present study, we have evaluated the effects of poly ethylene glycol (PEG) addition on the setting time, compressive strength and in vitro biocompatibility of brushite cement. The brushite cements were prepared by mixing ?-tricalcium phosphate [?-TCP, Ca(3)(PO(4))(2)] and monocalcium phosphate monohydrate [MCPM, Ca(H(2)PO(4))(2). H(2)O]. PEG was introduced at 2.0 and 5.0 wt% with the liquid. Introduction of PEG resulted in marginal increase in both initial and final setting time; however, significantly affected the compressive strength. Effects of PEG incorporation on in vitro biocompatibility of brushite cements were studied by using human fetal osteoblast cells (hFOB) cells. Field emission scanning electron microscope (FESEM) images and immunohistochemical analysis indicated that pure and PEG incorporated brushite cement facilitates cell adhesion, proliferation and differentiation. Fewer cells expressed vinculin protein with increased PEG content in the cement. Cell proliferation was found to decrease with increased PEG concentration while the cell differentiation increased with PEG content. Our results provide a better understanding of in vitro biocompatibility of PEG added brushite cements that can be used to customize the cement compositions based on application need.

| S-EPMC3489179 | biostudies-literature

Multistable internal resonance in electroelastic crystals with nonlinearly coupled modes.

Project description:Nonlinear modal interactions have recently become the focus of intense research in micro- and nanoscale resonators for their use to improve oscillator performance and probe the frontiers of fundamental physics. However, our understanding of modal coupling is largely restricted to clamped-clamped beams, and lacking in systems with both geometric and material nonlinearities. Here we report multistable energy transfer between internally resonant modes of an electroelastic crystal plate and use a mixed analytical-numerical approach to provide new insight into these complex interactions. Our results reveal a rich bifurcation structure marked by nested regions of multistability. Even the simple case of two coupled modes generates a host of topologically distinct dynamics over the parameter space, ranging from the usual Duffing bistability to complex multistable behaviour and quasiperiodic motion.

| S-EPMC4790629 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data