☆ 4.6 Article

A composite calcium silicate hydrate model of molecular dynamics simulations for mechanical properties

CHEMICAL PHYSICS LETTERS (2023)

Related references

Note: Only part of the references are listed.

Article Chemistry, Physical

Interfacial Degradation of Calcium Silicate Hydrate and Epoxy under a Hygrothermal Environment: An Experimental and Molecular Model Study

Qi Luo et al.

Summary: This paper investigates the adhesive mechanism at the concrete/epoxy interface, focusing on the role of calcium ions and the effects of water and NaCl solution. The molecular dynamics simulations reveal that Ca ions play a crucial role in the adhesion by forming bonds with epoxy. However, the presence of water and NaCl solution reduces the bonding properties. The experimental results show that a moist calcium silicate hydrate (C-S-H) surface has stronger adhesion with epoxy at higher curing temperatures, while the bonding properties of a dry C-S-H surface and epoxy are less sensitive to temperature.

JOURNAL OF PHYSICAL CHEMISTRY C (2023)

Add to Collection

Article Construction & Building Technology

The influence of moisture and epoxy bonding agents on interfacial behavior between normal concrete substrate and ultrahigh performance concrete as a repair material: Experimental and molecular dynamics study

Qi Luo et al.

Summary: With both experiment and molecular dynamics (MD) simulation methods, this paper investigates the interfacial behavior between normal concrete (NC) and ultrahigh performance concrete (UHPC) under different moisture conditions and using different epoxy bonding agents. The results show that UHPC has excellent bonding strength, and the splitting tensile strength increases with a higher area ratio of NC to UHPC. Waterborne epoxy resin (WEP) improves bonding on an imperfect NC substrate, while bisphenol-A-type epoxy resin (E51) has a negative effect. NC substrate moisture does not significantly affect the microstructure of the overlay transition zone (OTZ) and bonding strength. MD simulation reveals that the growth of bonding strength between C-S-H and epoxy is negligible, but toughness can be improved to some extent.

CONSTRUCTION AND BUILDING MATERIALS (2023)

Add to Collection

Article Construction & Building Technology

Influence of substrate moisture on the interfacial bonding between calcium silicate hydrate and epoxy

Qi Luo et al.

Summary: This study investigates the influence of substrate moisture on the bonding properties between concrete and epoxy using molecular dynamics simulation and experiments. The results suggest that the C-S-H/epoxy interface is stable under different moisture conditions and the presence of interfacial Ca ions is crucial to adhesion. Tensile tests reveal a change in interfacial fracture mode under different moisture conditions.

CONSTRUCTION AND BUILDING MATERIALS (2022)

Add to Collection

Article Materials Science, Multidisciplinary

Calcium silicate hydrate colloid at different humidities: Microstructure, deformation mechanism, and mechanical properties

Chengyao Liang et al.

Summary: In this study, a full atomistic C-S-H colloid model was developed to investigate the effects of gel water concentration on the physical and mechanical properties of C-S-H. The study found that water confined in nanometer gel pores degrades the mechanical properties of C-S-H and exhibits a transition from ductile to brittle behavior with increasing gel water contents.

ACTA MATERIALIA (2022)

Add to Collection

Article Computer Science, Interdisciplinary Applications

LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson et al.

Summary: LAMMPS, a classical molecular dynamics simulator released as an open source code in 2004, has gained popularity for its wide variety of particle interaction models, platform compatibility, and user control over simulation details. With contributions from numerous developers, it has grown from 50,000 lines of code to a million today, showcasing new capabilities like dynamic load balancing and quantum-accuracy machine learning interatomic potentials.

COMPUTER PHYSICS COMMUNICATIONS (2022)

Add to Collection

Article Materials Science, Multidisciplinary

Molecular dynamics simulation study on dynamic mechanical properties of C-S-H with diverse Ca/Si ratios

Huite Wu et al.

Summary: The research shows that the Young's moduli and peak stresses of C-S-H increase with rising strain rates and decrease resulting from the increasing Ca/Si ratios. This study reveals the influence of diverse Ca/Si ratios and various strain rates on C-S-H from molecular insight.

MATERIALS TODAY COMMUNICATIONS (2022)

Add to Collection

Article Materials Science, Multidisciplinary

Mechanical properties of interface between C-S-H and silicon dioxide: Molecular dynamics simulations

Huite Wu et al.

Summary: Interfacial transition zones (ITZs) between cement paste and aggregates play a significant role in the mechanical characteristics of cementitious materials. This study focuses on the ITZ between calcium silicate hydrate (C-S-H) and silicon dioxide (SiO2) at the nanoscale and presents numerical modeling of the interface using molecular dynamics simulations. Uniaxial tensile tests were conducted to investigate the mechanical characteristics of the C-S-H-SiO2 systems with different ITZ thicknesses and strain rates. The simulations reveal that the thickness of the ITZ negatively affects the mechanical characteristics of the system. Additionally, increasing the ITZ thickness leads to a decrease in the mechanical characteristics of the system. This study contributes to a better understanding of the influencing mechanism of ITZ thickness and strain rate on the mechanical characteristics of composite C-S-H-SiO2 systems.

JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T (2022)

Add to Collection

Article Construction & Building Technology

Endowing strength to calcium silicate hydrate (C-S-H) powder by high pressure mechanical compaction

Zhe Zhang et al.

Summary: This research presents a novel approach to enhance the strength of C-S-H powders by mechanical compaction, showing that the bond between closely-contacted C-S-H particles is crucial for the overall strength and is weakened by excessive water.

CEMENT AND CONCRETE RESEARCH (2022)

Add to Collection

Article Construction & Building Technology

Full process of calcium silicate hydrate decalcification: Molecular structure, dynamics, and mechanical properties

Yu Zhang et al.

Summary: This study investigates the effects of decalcification on calcium silicate hydrate (C-S-H) using molecular dynamics and experiments. The results reveal that decalcification leads to transformation of the C-S-H molecular structure and dynamics characteristics, which in turn affect its mechanical properties.

CEMENT AND CONCRETE RESEARCH (2022)

Add to Collection

Article Construction & Building Technology

Water transport in calcium silicate hydrate nanoscale pores by molecular dynamics: Unsaturated steady-state diffusion and suction

Zhiyong Liu et al.

Summary: Water transfer in calcium silicate hydrate (C-S-H) nanoscale pores was investigated using molecular dynamics simulation. The distribution of water in the pores was found to be related to saturation level and wall position, and percolation effect occurred at a saturation level of 53%. The distribution of water molecules in different regions varied due to geometric constraints and bonding. Factors such as temperature, pore diameter, initial saturation level, and tortuosity were found to affect the water absorption rate.

CONSTRUCTION AND BUILDING MATERIALS (2022)

Add to Collection

Article Biochemistry & Molecular Biology

Moltemplate: A Tool for Coarse-Grained Modeling of Complex Biological Matter and Soft Condensed Matter Physics

Andrew Jewett et al.

Summary: Coarse-grained models are crucial in studying biomolecular dynamics and assembly, but simulating them can be challenging due to unconventional force fields and particle attributes, as well as systems not being in thermal equilibrium. Moltemplate is a file format for storing coarse-grained molecular models and forces, with broad scope and popularity in computational chemistry, materials science, and structural biology. It accommodates new forces developed for LAMMPS, making it a useful tool with thousands of users.

JOURNAL OF MOLECULAR BIOLOGY (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Monte Carlo Molecular Modeling of Temperature and Pressure Effects on the Interactions between Crystalline Calcium Silicate Hydrate Layers

Tulio Honorio

LANGMUIR (2019)

Add to Collection

Article Chemistry, Physical

Effect of Water on the Dynamic Tensile Mechanical Properties of Calcium Silicate Hydrate: Based on Molecular Dynamics Simulation

Jikai Zhou et al.

MATERIALS (2019)

Add to Collection

Article Construction & Building Technology

Meso-fracture simulation of cracking process in concrete incorporating three-phase characteristics by peridynamic method

Wanjin Li et al.

CONSTRUCTION AND BUILDING MATERIALS (2018)

Add to Collection

Article Mechanics

A three-dimensional meso-scale modelling of concrete fracture, based on cohesive elements and X-ray μCT images

W. Trawinski et al.

ENGINEERING FRACTURE MECHANICS (2018)

Add to Collection

Article Multidisciplinary Sciences

Nanoscale origins of creep in calcium silicate hydrates

A. Morshedifard et al.

NATURE COMMUNICATIONS (2018)

Add to Collection

Article Chemistry, Physical

Intermolecular Forces between Nanolayers of Crystalline Calcium-Silicate-Hydrates in Aqueous Medium

Saeed Masoumi et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2017)

Add to Collection

Article Chemistry, Physical

The Atomic-Level Structure of Cementitious Calcium Silicate Hydrate

Abhishek Kumar et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2017)

Add to Collection

Article Multidisciplinary Sciences

Densification of the interlayer spacing governs the nanomechanical properties of calcium-silicate-hydrate

Guoqing Geng et al.

SCIENTIFIC REPORTS (2017)

Add to Collection

Article Construction & Building Technology

cemff: A force field database for cementitious materials including validations, applications and opportunities

Ratan K. Mishra et al.

CEMENT AND CONCRETE RESEARCH (2017)

Add to Collection

Article Chemistry, Physical

Atomistic Simulations of Silicate Species Interaction with Portlandite Surfaces

Sandra Galmarini et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2016)

Add to Collection

Article Chemistry, Multidisciplinary

Interaction grand potential between calcium-silicate-hydrate nanoparticles at the molecular level

Patrick A. Bonnaud et al.

NANOSCALE (2016)

Add to Collection

Article Materials Science, Ceramics

Fracture toughness of calcium-silicate-hydrate from molecular dynamics simulations

M. Bauchy et al.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2015)

Add to Collection

Article Chemistry, Physical

Reactive Molecular Simulation on Water Confined in the Nanopores of the Calcium Silicate Hydrate Gel: Structure, Reactivity, and Mechanical Properties

Dongshuai Hou et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

Add to Collection

Article Multidisciplinary Sciences

Combinatorial molecular optimization of cement hydrates

M. J. Abdolhosseini Qomi et al.

NATURE COMMUNICATIONS (2014)

Add to Collection

Article Chemistry, Physical

Shear deformations in calcium silicate hydrates

Hegoi Manzano et al.

SOFT MATTER (2013)

Add to Collection

Article Chemistry, Multidisciplinary

Hydration of Calcium Oxide Surface Predicted by Reactive Force Field Molecular Dynamics

Hegoi Manzano et al.

LANGMUIR (2012)

Add to Collection

Article Chemistry, Multidisciplinary

Thermodynamics of Water Confined in Porous Calcium-Silicate-Hydrates

P. A. Bonnaud et al.

LANGMUIR (2012)

Add to Collection

Article Chemistry, Physical

Empirical force fields for complex hydrated calcio-silicate layered materials

Rouzbeh Shahsavari et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Add to Collection

Article Materials Science, Multidisciplinary

Visualization and analysis of atomistic simulation data with OVITO-the Open Visualization Tool

Alexander Stukowski

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING (2010)

Add to Collection

Article Physics, Multidisciplinary

Nanostructure of Calcium Silicate Hydrates in Cements

L. B. Skinner et al.

PHYSICAL REVIEW LETTERS (2010)

Add to Collection

Article Multidisciplinary Sciences

A realistic molecular model of cement hydrates

Roland J. -M. Pellenq et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)

Add to Collection

Article Construction & Building Technology

The calcium silicate hydrates

I. G. Richardson

CEMENT AND CONCRETE RESEARCH (2008)

Add to Collection

Article Chemistry, Physical

Composition and density of nanoscale calcium-silicate-hydrate in cement

Andrew J. Allen et al.

NATURE MATERIALS (2007)

Add to Collection

Article Materials Science, Multidisciplinary

The nanogranular nature of C-S-H

Georgios Constantinides et al.

JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS (2007)

Add to Collection

Article Chemistry, Physical

Water adsorption on hydrophilic mesoporous and plane silica substrates: A grand canonical Monte Carlo simulation study

J Puibasset et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Add to Collection

© Peeref 2019-2024. All rights reserved.