Abstract

We study the phase transition between amorphous ices and the origin of hysteresis during compression and decompression. Using classical molecular dynamics simulations of water modeled with TIP₄P/2005, we identify a topological transition in the hydrogen-bond network from low-density amorphous ice to high-density amorphous ice. The low-density phase is dominated by loop motifs, while the high-density phase exhibits Hopf-linked and knotted configurations. The emergence and disappearance of these motifs track the hysteresis cycle and help explain mechanical fragility at the transition.

Abstract

We study the phase transition between amorphous ices and the origin of hysteresis during compression and decompression. Using classical molecular dynamics simulations of water modeled with TIP₄P/2005, we identify a topological transition in the hydrogen-bond network from low-density amorphous ice to high-density amorphous ice. The low-density phase is dominated by loop motifs, while the high-density phase exhibits Hopf-linked and knotted configurations. The emergence and disappearance of these motifs track the hysteresis cycle and help explain mechanical fragility at the transition.

Abstract

We study the phase transition between amorphous ices and the origin of hysteresis during compression and decompression. Using classical molecular dynamics simulations of water modeled with TIP₄P/2005, we identify a topological transition in the hydrogen-bond network from low-density amorphous ice to high-density amorphous ice. The low-density phase is dominated by loop motifs, while the high-density phase exhibits Hopf-linked and knotted configurations. The emergence and disappearance of these motifs track the hysteresis cycle and help explain mechanical fragility at the transition.

Abstract

We study the phase transition between amorphous ices and the origin of hysteresis during compression and decompression. Using classical molecular dynamics simulations of water modeled with TIP₄P/2005, we identify a topological transition in the hydrogen-bond network from low-density amorphous ice to high-density amorphous ice. The low-density phase is dominated by loop motifs, while the high-density phase exhibits Hopf-linked and knotted configurations. The emergence and disappearance of these motifs track the hysteresis cycle and help explain mechanical fragility at the transition.