Molecular Dynamics Simulation of Barnacle Cement

Barnacle cement is an underwater adhesive that is used for permanent settlement. Its main components are insoluble protein complexes that have not been fully studied. In present article, we chose two proteins of barnacle cement for study, 36-KD protein and Mrcp-100K protein. In order to investigate the characteristic of above two proteins, we introduced the method of molecular modeling. And the simulation package GROMACS was used to simulate the behavior of these proteins. In this article, before the simulations, we introduce some theories to predict the time scale for polymer relaxation. During the simulation, we mainly focus on two properties of these two proteins: structural stability and adhesive force to substrate. First, we simulate the structural stability of two proteins in water, and then the stability of 36-KD protein in seawater environment is investigated. We find that the stability varies in the different environments. Next, to study adhesive ability of two proteins, we simulate the process of peeling the two proteins from the substrate (graphite). Then, we analyze the main reasons of these results. We find that hydrogen bonds in proteins play an important role in the protein stability. In the process of the peeling, we use Lennard-Jones 12-6 potential to calculate the van der Waals interactions between proteins and substrate.

EQUIVALENT MODEL OF EXPANSION OF CEMENT MORTAR UNDER SULPHATE EROSION

The expansion property of cement mortar under the attack of sulfate ions is studied by experimental and theoretical methods. First, cement mortars are fabricated with the ratio of water to cement of 0.4, 0.6, and 0.8. Secondly, the expansion of specimen immerged in sulphate solution is measured at different times. Thirdly, a theoretical model of expansion of cement mortar under sulphate erosion is suggested by virtue of represent volume element method. In this model, the damage evolution due to the interaction between delayed ettringite and cement mortar is taken into account. Finally, the numerical calculation is performed. The numerical and experimental results indicate that the model perfectly describes the expansion of the cement mortar.

Variation of flexural strength of cement mortar attacked by sulfate ions

Under the environment of seawater, durability of concrete materials is one of the chief factors considered in the design of structures. The decrease of durability of structures is induced by the evolution of micro-damage due to the erosion of chlorine and sulfate ions, which is characterized by the reduction of modulus, strength, and toughness of the material. In this paper, the variation of the flexural strength of cement mortar under sulfate erosion is investigated. The results obtained in present work indicate that the erosion time, concentration of sulfate solution, and water-to-cement ratio will significantly affect the flexural strength. Crown Copyright (c) 2008 Published by Elsevier Ltd. All rights reserved.

Failure process analysis of cement under explosive loading with a generalized driven nonlinear threshold model

The microstructural heterogeneity and stress fluctuation play important roles in the failure process of brittle materials. In this paper, a generalized driven nonlinear threshold model with stress fluctuation is presented to study the effects of microstructural heterogeneity on continuum damage evolution. As an illustration, the failure process of cement material under explosive loading is analyzed using the model. The result agrees well with the experimental one, which proves the efficiency of the model.

Long-Term Evolution Of Delayed Ettringite And Gypsum In Portland Cement Mortars Under Sulfate Erosion

The magnitude evolution of ettringite and gypsum in hydrated Portland cement mortars due to sulfate attack was detected by X-ray powder diffraction. The influences of sulfate concentration and water-to-cement ratio on the evolution of ettringite and gypsum were investigated. Experimental results show that the magnitude of ettringite formation in sodium sulfate solution follows a three-stage process, namely, the 'penetration period', 'enhance period of strength', and 'macro-crack period'. The cracking of concrete materials is mainly attributed to the effect of ettringite. The gypsum formations occurred in two stages, the 'latent period' and the 'accelerated period'. The gypsum formation including ettringite formation was relative to the linear expansion of mortars to some extend. Both water-to-cement ratio and sulfate concentration play important roles in the evolution of ettringite and gypsum. (C) 2008 Elsevier Ltd. All rights reserved.

A simple method to simulate shrinkage-induced cracking in cement-based composites by lattice-type modeling

A new numerical procedure is proposed to investigate cracking behaviors induced by mismatch between the matrix phase and aggregates due to matrix shrinkage in cement-based composites. This kind of failure processes is simplified in this investigation as a purely spontaneous mechanical problem, therefore, one main difficulty during simulating the phenomenon lies that no explicit external load serves as the drive to propel development of this physical process. As a result, it is different from classical mechanical problems and seems hard to be solved by using directly the classical finite element method (FEM), a typical kind of "load -> medium -> response" procedures. As a solution, the actual mismatch deformation field is decomposed into two virtual fields, both of which can be obtained by the classical FEM. Then the actual response is obtained by adding together the two virtual displacement fields based on the principle of superposition. Then, critical elements are detected successively by the event-by-event technique. The micro-structure of composites is implemented by employing the generalized beam (GB) lattice model. Numerical examples are given to show the effectiveness of the method, and detailed discussions are conducted on influences of material properties.

Atomistic simulation studies of the cement paste components

230 p.