Tags » Molecular Dynamics

7.1 Statistical Physics: Molecular Boxing - Microcanonical ensamble vs Quasi-molecular dynamics

Let me reuse previously developed model of particles in the box. Today I would like to simulate statistical microcanonical ensemble of non-interacting particles(Ideal Gas). The main aim is to determine whether the macroscopic quantities like temperature or pressure obtained via averaging over… 149 more words


EML : Effect of crack length and orientation on the mixed-mode fracture behavior of graphene

Effect of crack length and orientation on the mixed-mode fracture behavior of graphene

Extreme Mechanics Letters [ PDF ]

In almost all practical situations, graphene based nanodevices are subjected to complex loading i.e., combination of shear and tensile stress. 212 more words


Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers

Excited-state proton transfer may give rise to new diagnostic tools to follow the clinical evolution of cancer patients. 490 more words

Quantum Chemistry

Cholesterol: More Than Just Heart Attacks

When most people hear the word “cholesterol,” they think about their diet, heart disease, and statins. In fact, cholesterol is also an essential component in the membranes of your cells, the biosynthesis of which evolved in re… 312 more words

Biophysical Journal

Have scientists invented "super-chocolate"?

A thundering headline from the Daily Mail reads “We could soon be indulging in SUPER-CHOCOLATE: Scientists tweak ingredients at molecular level to help create perfect recipe”. 567 more words

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