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Simulation of Graphene Elastomer Composites
Published in Titash Mondal, Anil K. Bhowmick, Graphene-Rubber Nanocomposites, 2023
Sumit Sharma, Pramod Rakt Patel
The interatomic interactions are described using the interatomic potentials. These are further used to develop the theoretical models of the given system which are then used to predict the characteristics of the system. The potentials commonly used in MD are the following: Tersoff potentialBrenner potentialMorse potentialLennard-Jones potential
Characterization of Nanoscale Thermal Conductivity
Published in Klaus D. Sattler, 21st Century Nanoscience – A Handbook, 2020
Weidong Liu, Liangchi Zhang, Alireza Moridi, Mohammad Ehsan Khaled
Great efforts have also been done to develop interatomic potentials for different materials describing the atomic interaction and lattice vibration. These interatomic potentials are empirical in nature. Consequently, large differences in the predicted thermal conductivity of crystalline materials are often found (Luo and Chen, 2013; VanGessel et al., 2018). To design reliable and transferable interatomic potential for thermal application, first-principles calculations have been used for a comparatively small system (Luo and Chen, 2013; VanGessel et al., 2018). As mentioned above, such quantum molecular systems are computationally ine˚cient even for simple crystalline materials let along for interfaces and defect studies (Luo and Chen, 2013). An alternative e˚-cient way is thus needed to obtain the appropriate empirical potentials for thermal analysis using MD.
Molecular Dynamics
Published in Young W. Kwon, Multiphysics and Multiscale Modeling, 2015
The interatomic potential energy function is a semiempirical expression. Depending on the bonding nature among atoms, many different potential functions have been developed. In this section, some of the most commonly used potential functions are discussed.
Polymer-based nanocomposites for impact loading: A review
Published in Mechanics of Advanced Materials and Structures, 2022
Ankur Chaurasia, Rahul S. Mulik, Avinash Parashar
In MD based simulations, the atomic positions are updated with the help of integration schemes. Leapfrog, velocity verlet, and verlet are the commonly used integration schemes for MD simulations. The accuracy of any MD based simulation depends on the type of interatomic potential used for simulating atomic interactions. These interatomic potentials used for estimating the atomic interactions or potential energy of the system are derived empirically with the help of either experiments or higher fidelity simulations. Separate potentials are developed and proposed for different types of materials. In order to predict the atomic interactions between organic nanofillers and polymer chains, AIREBO and reactive force field are the most commonly used interatomic potential [159]. On the other hand, the reactive force field is also used for capturing the interactions between inorganic types of nanofillers, such as h-BN [160]. In addition to these potentials, some potentials have also been developed for capturing the interactions between the polymer chains. Among these potentials, Chemistry at Harvard macromolecular mechanics (CHARMM) [161], condensed phase optimized molecular potentials for atomistic simulation studies (COMPASS) [162], and molecular mechanics (MM3) [163–165] are the most common for simulating polymers.
Defect creation induced by helium bubble growth near dislocations in titanium
Published in Philosophical Magazine Letters, 2018
Baoling Zhang, Xue Su, Xiaoyong Song, Weishu Wang
Successful simulation lies in the appropriate selection of interatomic potentials. The potentials used in this work are the same as those used in Ref. [15]. For interactions between helium atoms, we used the well-known Lennard-Jones potential [17], which has been proved to be well suited to the properties of noble gases. The Ti-Ti potential used was obtained by Cleri and Rosato [18]. As for the Ti-He interaction, it was constructed by fitting the pair potential to ab initio data [16]. This set of potentials has been used in our recent studies of Ti-He system, which gives good simulation results when compared with experimental data [15,16]. All atoms of the system obey the Newton equation of motion. The integration method is a leap-frog algorithm. The time step of the integral is 1fs and the total simulation time depends on the state of the simulation system.
Thermostructural Characterization of Silicon Carbide Nanocomposite Materials via Molecular Dynamics Simulations
Published in Advanced Composite Materials, 2022
Jose M. Ortiz-Roldan, Francisco Montero-Chacón, Elena Garcia-Perez, Sofía Calero, A. Rabdel Ruiz-Salvador, Said Hamad
The MD simulations have been carried out with the open-source code LAMMPs[46]. The materials are modelled using interatomic potentials developed for reactive covalent systems, which include the possibility of breaking and forming covalent bonds. Since the aim of this study is to deepen the understanding of the stability and bonding of the materials at various conditions, a set of interatomic potentials that model the systems accurately needs to be selected. To do that, five potentials have been used, pertaining to two different potential types: a) Second Nearest Neighbour-Modified Embedded Atom Method (2NN-MEAM), with certain modifications to include interactions between nearest second neighbors [47,48], and b) bond order-type Tersoff [49–51] potentials.