scholarly journals Molecular dynamics simulations of nonpolarizable inorganic salt solution interfaces: NaCl, NaBr, and NaI in transferable intermolecular potential 4-point with charge dependent polarizability (TIP4P-QDP) water

2010 ◽  
Vol 132 (2) ◽  
pp. 024713 ◽  
Author(s):  
Brad A. Bauer ◽  
Sandeep Patel
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Salt Solution ◽  
Inorganic Salt ◽  
Intermolecular Potential ◽  
Dynamics Simulations

MOLECULAR DYNAMICS STUDIES ON THE STRENGTH PREDICTION OF INTERFACE BETWEEN AL-AL4C3 IN METAL MATRIX NANOCOMPOSITES

2020 ◽  
Vol 25 (1) ◽  
pp. 67-75
Author(s):  
Deni Haryadi ◽  
Haris Rudianto ◽  
Mohamad Yamin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Aluminum Matrix ◽  
Intermolecular Potential ◽  
Metal Matrix Nanocomposites ◽  
Carbon Particles ◽  
Interface Orientation ◽  
Dynamics Simulations ◽  
Matrix Nanocomposites ◽  
Al Matrix

In this study, molecular dynamics simulations (MD) will be applied to modelling the Al4C3-aluminum interface in aluminum nanocomposite, Al4C3 is an interface that results from the shaker mill process which becomes a bridge that plays an important role in Carbon particles with Aluminium Matrix and Based on observations from the TEM characterization, it is found that the relationship between Al orientation to Al4C3 is (111) (002) (220). The characteristics of the interface between Aluminum matrix and Al4C3 will be analyzed using uniaxial tension and shear test simulation. The atomic potential used in this simulation is the embedded atomic method (EAM) for Al, empirical-order intermolecular potential (AIREBO) for C and lennard jones for the reaction of Al-C atom. The result shows that, the interface orientation is Al matrix (002) || Al4C3 (003) has the highest interface strength compared to Al matrix (111) || Al4C3 (003) and Al matrix (200) Interface orientation || Al4C3 (003). Results from the molecular dynamics simulations are also discussed with analytical results obtained experimental

Molecular dynamics simulations of A-DNA in bivalent metal ions salt solution

2021 ◽  
Author(s):  
Jingjing Xue ◽  
Xinpeng Li ◽  
Rongri Tan ◽  
Wenjun Zong
Keyword(s):  
Molecular Dynamics ◽  
Metal Ions ◽  
Molecular Dynamics Simulations ◽  
Salt Solution ◽  
Dna Structure ◽  
High Concentration ◽  
Bivalent Metal ◽  
Bivalent Metal Ions ◽  
The Stability ◽  
Dynamics Simulations

Abstract A-DNA is one of the biologically active double helical structure. The study of A-DNA structure has an extensive application for developing the field of DNA packaging in biotechnology. In aqueous solution, the A-DNA structure will have a free transformation, the A-DNA structure will be translated into B-form structure with the evolution of time, and eventually stabilized in the the B-DNA structure. To explore the stability function of the bivalent metal ions on the A-DNA structure, a series of molecular dynamics simulations have been performed on the A-DNA of sequence (CCCGGCCGGG). The results show that bivalent metal ions (Mg2+, Zn2+, Ca2+) generate a great effect on the structural stability of A-DNA in the environment of high concentration. As the interaction between metal ions and electronegative DNA chains, the stability of A-DNA in solution is gradually improved with the increasing of the solution concentration of ions. In metal salt solution with high concentration, metal ions can be easily distributed in the solvation shells around the phosphate groups and further lead to the formation of shorter and more compact DNA structure. Also, in the condition of the same concentration and valency of the metal ions, the stability of A-DNA structure is different. The calculations indicate that the structure of A-DNA in CaCl2 solution is less stable than in MgCl2 and ZnCl2 solution.

MOLECULAR DYNAMICS STUDIES ON THE STRENGTH PREDICTION OF INTERFACE BETWEEN AL-AL4C3 IN METAL MATRIX NANOCOMPOSITES

2020 ◽  
Vol 25 (1) ◽  
pp. 67-75
Author(s):  
Deni Haryadi ◽  
Haris Rudianto ◽  
Mohamad Yamin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Aluminum Matrix ◽  
Intermolecular Potential ◽  
Metal Matrix Nanocomposites ◽  
Carbon Particles ◽  
Interface Orientation ◽  
Dynamics Simulations ◽  
Matrix Nanocomposites ◽  
Al Matrix

In this study, molecular dynamics simulations (MD) will be applied to modelling the Al4C3-aluminum interface in aluminum nanocomposite, Al4C3 is an interface that results from the shaker mill process which becomes a bridge that plays an important role in Carbon particles with Aluminium Matrix and Based on observations from the TEM characterization, it is found that the relationship between Al orientation to Al4C3 is (111) (002) (220). The characteristics of the interface between Aluminum matrix and Al4C3 will be analyzed using uniaxial tension and shear test simulation. The atomic potential used in this simulation is the embedded atomic method (EAM) for Al, empirical-order intermolecular potential (AIREBO) for C and lennard jones for the reaction of Al-C atom. The result shows that, the interface orientation is Al matrix (002) || Al4C3 (003) has the highest interface strength compared to Al matrix (111) || Al4C3 (003) and Al matrix (200) Interface orientation || Al4C3 (003). Results from the molecular dynamics simulations are also discussed with analytical results obtained experimental

Capture of Charged Polymer in Salt Solution

2013 ◽  
Vol 562-565 ◽  
pp. 1296-1301
Author(s):  
Xiao Long Wei ◽  
Jing Jie Sha ◽  
Yun Fei Chen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Salt Solution ◽  
Capture Rate ◽  
Dna Molecules ◽  
High Concentration ◽  
Electrical Field ◽  
Charged Polymer ◽  
Dynamics Simulations ◽  
Increasing Temperature

To understand the capture of charged polymer in salt solution, we investigated the effect of the temperature, concentration of DNA molecules and electrical field to the polynucleotide capture rate by using a single graphene nanopore. From the result of the molecular dynamics simulations, it suggested that the capture rate becomes higher with increasing temperature and that it increases exponentially with the electrical field, and that low and high concentration of the polymer do not exhibit optimal capture rate. By analyzing the simulations results we predict that the capture rate is related to the aperture and the structure of the pore.

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