Scientific results using RCCS

Vibration Amplitude of Low-Dimensional Glassy System Goes Infinity

    Glassy systems behave like a solid, in spite of its liquid-like disordered structure. It is a long-standing problem how these glassy systems are different from (or similar to) crystalline solids. A cutting-edge viewpoint — dimensionality dependence of glassy fluctuation — reveals existence of large-scale vibrational fluctuation similar to that in crystal arising from so-called Mermin-Wagner theorem. In two dimensions, vibration motion is found to mask up the whole body with an amplitude that goes to infinity in the macroscopic limit. As a result, a group of particles move coherently with each passing moment.  Read more

Simulations of Chemical Reactions of Complex Molecular Systems

The f-f emission of lanthanide complexes is widely used as thermosensor. The emission process proceeds with the initial excitation from the ground singlet S0 state, followed by intersystem crossing (ISC) to the lowest triplet T1 state, excitation energy transfer (EET) from the ligand T1 to a lanthanide 4f55DJ state, internal conversion (IC) from the 5DJ to the 5D4 state, and the f-f green emission. If ISC from T1 to S0 competes with these events, the emission is weakened.  Read more

Amyloid Fibril Disruption by Ultrasonic Cavitation: Nonequilibrium Molecular Dynamics Simulations

Alzheimer's disease, one of dementia, is caused by amyloid fibrils of amyloid-β peptides. We performed nonequilibrium molecular dynamics simulations to describe the disruption of the amyloid fibrils by ultrasonic cavitation. A bubble is formed when the pressure is negative. When the pressure becomes positive, the bubble collapses and the jet flow of water disrupts the amyloid fibril.

H. Okumura and S. G. Itoh, J. Am. Chem. Soc. 136 (2014) 10549-10552.

Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II

Large-dimensional multireference calculation of the electronic states of the photosynthetic water-splitting catalytic core, tetra-nuclear manganese complex: density matrix renormalization group calculation for the X-ray crystal structure.
By courtesy of Profs. Y. Kurashige and T. Yanai (IMS)

Journal : Nature Chemistry
Title : “Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II”

Dynamics of phase transitions

We have performed the molecular dynamics simulations of homogeneous ice melting, in which the ordered crystalline structure is transformed to the disordered liquid structure. The developed new ordered parameter revealed that the accumulation of simple defects is hardly enlarged. Instead, the spatial separation of a defect pair induces the entanglement of hydrogen bond networks and leads to ice melting.

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2018-09-19 北海道地震被災研究者支援「共同利用研究特別プロジェクト」

分子研では北海道地震被災研究者を対象に北海道地震被災研究者支援「共同利用研究特別プロジェクト」を公募しています。
これを受けて自然科学研究機構岡崎共通研究施設計算科学研究センターでは、下記の申請を随時受け付けています。
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2017-09-27 新システムの運用開始について

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