Multiscale approach for studying melting transitions in CuPt nanoparticles

2015 ◽  
Vol 17 (42) ◽  
pp. 28364-28371 ◽  
Author(s):  
Luca Pavan ◽  
Francesca Baletto ◽  
Rada Novakovic
Keyword(s):  
Molecular Dynamics ◽  
Temperature Dependence ◽  
Molecular Dynamics Simulations ◽  
Melting Temperature ◽  
Freezing Process ◽  
Multiscale Approach ◽  
Melting Transitions ◽  
Dynamics Simulations ◽  
Supercooled Region

Melting temperature dependence on the radius of CuPt clusters by CALPHAD and atomistic molecular dynamics simulations. The formation of a supercooled region for 3 nm particle is highlighted by the huge hysteresis during the freezing process.

Molecular dynamics study of wetting of alkanes on water: From high temperature to the supercooled region and the influence of second inflection points of interfacial tensions

2021 ◽  
Author(s):  
Pauf Neupane ◽  
Gerald Wilemski
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
High Temperature ◽  
Temperature Dependence ◽  
Molecular Dynamics Simulations ◽  
Bulk Water ◽  
Interfacial Tensions ◽  
Inflection Points ◽  
Dynamics Simulations ◽  
Supercooled Region

To explore the wetting behavior of alkanes on bulk water interfaces, molecular dynamics simulations were carried out to determine the temperature dependence of (1) the surface tension of alkanes (octane,...

Molecular dynamics simulations of the alloying process of Cu/Au nanoparticles with different sizes

2020 ◽  
pp. 2150005
Author(s):  
Shouqi Cao ◽  
Haochen Zuo ◽  
He Xin ◽  
Lixin Zhou
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Melting Temperature ◽  
Industrial Production ◽  
Au Nanoparticles ◽  
Coalescence Process ◽  
Three Stages ◽  
Dynamics Simulations ◽  
Outer Area ◽  
Sintering Neck

The coalescence of particles extensively exists in the industrial production and nature, which is of great research significance. This paper examined the alloying process of Cu/Au nanoparticles with different sizes by molecular dynamics (MDs) simulations. The coalescence process presents three stages which can be divided by the contact and fusion. The alloying processes of Cu/Au nanoparticles with different sizes had contacted with each other before the heating at 300 K. The Au atoms diffused through the outer area of the sintering neck before the nanoparticles were fused into one particle. The coalescence had become severe after the systems reached the melting temperature. The different systems showed different sintering rate.

scholarly journals Temperature dependence of fatigue properties of ultrathin copper films: molecular dynamics simulations

2013 ◽  
Vol 62 (10) ◽  
pp. 107103
Author(s):  
Guo Qiao-Neng ◽  
Cao Yi-Gang ◽  
Sun Qiang ◽  
Liu Zhong-Xia ◽  
Jia Yu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Temperature Dependence ◽  
Molecular Dynamics Simulations ◽  
Fatigue Properties ◽  
Copper Films ◽  
Dynamics Simulations

scholarly journals Effects of Proline Substitutions on the Thermostable LOV Domain from Chloroflexus aggregans

Crystals ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 256 ◽  
Author(s):  
Alina Remeeva ◽  
Vera V. Nazarenko ◽  
Ivan M. Goncharov ◽  
Anna Yudenko ◽  
Anastasia Smolentseva ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Fluorescence Microscopy ◽  
Molecular Dynamics Simulations ◽  
Crystal Structures ◽  
Melting Temperature ◽  
General Structure ◽  
Thermal Stabilization ◽  
Lov Domain ◽  
Proline Substitution ◽  
Dynamics Simulations

Light-oxygen-voltage (LOV) domains are ubiquitous photosensory modules found in proteins from bacteria, archaea and eukaryotes. Engineered versions of LOV domains have found widespread use in fluorescence microscopy and optogenetics, with improved versions being continuously developed. Many of the engineering efforts focused on the thermal stabilization of LOV domains. Recently, we described a naturally thermostable LOV domain from Chloroflexus aggregans. Here we show that the discovered protein can be further stabilized using proline substitution. We tested the effects of three mutations, and found that the melting temperature of the A95P mutant is raised by approximately 2 °C, whereas mutations A56P and A58P are neutral. To further evaluate the effects of mutations, we crystallized the variants A56P and A95P, while the variant A58P did not crystallize. The obtained crystal structures do not reveal any alterations in the proteins other than the introduced mutations. Molecular dynamics simulations showed that mutation A58P alters the structure of the respective loop (Aβ-Bβ), but does not change the general structure of the protein. We conclude that proline substitution is a viable strategy for the stabilization of the Chloroflexus aggregans LOV domain. Since the sequences and structures of the LOV domains are overall well-conserved, the effects of the reported mutations may be transferable to other proteins belonging to this family.

On the Linear Temperature Dependence of Phonon Thermal Boundary Conductance in the Classical Limit

2011 ◽  
Vol 133 (7) ◽  
Author(s):  
John C. Duda ◽  
Pamela M. Norris ◽  
Patrick E. Hopkins
Keyword(s):  
Molecular Dynamics ◽  
Temperature Dependence ◽  
Molecular Dynamics Simulations ◽  
Classical Limit ◽  
Phonon Transport ◽  
Linear Temperature Dependence ◽  
Linear Temperature ◽  
Thermal Boundary Conductance ◽  
Dynamics Simulations ◽  
Good Agreement

We present a new model for predicting thermal boundary conductance in the classical limit. This model takes a different form than those of the traditionally used mismatch theories in the fact that the temperature dependence of thermal boundary conductance is driven by the phononic scattering mechanisms of the materials comprising the interface as opposed to the heat capacities of those materials. The model developed in this work assumes that a phonon on one side of an interface may not scatter at the interface itself but instead scatter with phonons in the adjacent material via the scattering processes intrinsic in the adjacent material. We find that this model is in good agreement with classical molecular dynamics simulations of phonon transport across a Si/Ge interface.

Sign in / Sign up

Export Citation Format

Share Document