Physics

The environmental pollution caused by emerging organic contaminants—such as ibuprofen—is becoming increasingly a cause for alarm. New treatments for their removal are currently being developed, but the nature and toxicity of the transformation products (TPs) formed during the processes cannot be readily assessed experimentally. Atomistic simulations are thus of high interest in predicting the chemical structure of these TPs. In this paper, we demonstrate that the transformation of a contaminant molecule under irradiation can be studied using the threshold algorithm combined with the density functional-based tight-binding (DFTB) method. The fragmentation pathways of an ibuprofen molecule under irradiation are studied as a function of the energy added to the system. Specifically, the chemical structures of ibuprofen’s TPs, the paths between them, their stabilities, probabilities of occurrence, and the related mass spectra were obtained as a function of the amount of energy absorbed. We also simulated the evolution of the ibuprofen molecule as a function of the number of pulses, i.e., for a sequence of energy depositions. A dominant fragmentation scheme is identified, where first the OH group is released, followed by the loss of the CO group. The photon energy and the number of pulses are found to be key parameters for the selection of this degradation route among all identified fragmentation pathways.

First-principles calculations of the structural and magnetic properties of kotoite Ni₂Co(BO₃)₂ are carried out. The minimization of the lattice parameters shows the values to be in good agreement with the experimental data (the difference is less than 1%). The atomic coordinates are calculated. Cobaltions are found tending to occupy position 2a and nickel ions tending to occupy position 4f. The same magnetic cell as in Ni₃(BO₃)₂, but quadrupled in size (2a × b × 2c), found having the minimum exchange energy for Ni₂Co(BO₃)₂. In Ni₂Co(BO₃)₂, the magnetic moments are obtained oriented along the baxis, similar to that in Co₃(BO₃)₂.

The cosmological constant (CC, $\Lambda$) problem stands as one of the most profound puzzles in the theory of gravity, representing a remarkable discrepancy of about 120 orders of magnitude between the observed value of dark energy and its natural expectation from quantum field theory. This paper synthesizes two innovative paradigms—holographic naturalness (HN) and pre-geometric gravity (PGG)—to propose a unified and natural resolution to the problem. The HN framework posits that the stability of the CC is not a matter of radiative corrections but rather of quantum information and entropy. The large entropy of the de Sitter (dS) vacuum (with $M_{\mathrm{P}}$ being the Planck mass) acts as an entropic barrier, exponentially suppressing any quantum transitions that would otherwise destabilize the vacuum. This explains why the universe remains in a state with high entropy and relatively low CC. We then embed this principle within a pre-geometric theory of gravity, where the spacetime geometry and the Einstein–Hilbert action are not fundamental, but emerge dynamically from the spontaneous symmetry breaking of a larger gauge group, SO($1,4$)→SO($1,3$), driven by a Higgs-like field ${\varphi }^A$. In this mechanism, both $M_{\mathrm{P}}$ and $\Lambda$ are generated from more fundamental parameters. Crucially, we establish a direct correspondence between the vacuum expectation value (VEV) v of the pre-geometric Higgs field and the de Sitter entropy: $S_{\mathrm{dS}}\sim v$ (or $v^3$). Thus, the field responsible for generating spacetime itself also encodes its information content. The smallness of $\Lambda$ is therefore a direct consequence of the largeness of the entropy $S_{\mathrm{dS}}$, which is itself a manifestation of a large Higgs VEV v. The CC is stable for the same reason a large-entropy state is stable: the decay of such state is exponentially suppressed. Our study shows that new semi-classical quantum gravity effects dynamically generate particles we call “hairons”, whose mass is tied to the CC. These particles interact with Standard Model matter and can form a cold condensate. The instability of the dS space, driven by the time evolution of a quantum condensate, points at a dynamical origin for dark energy. This paper provides a comprehensive framework where the emergence of geometry, the hierarchy of scales and the quantum-information structure of spacetime are inextricably linked, thereby providing a novel and compelling path toward solving the CC problem.