Polylactic acid-nanocrystalline carbonated hydroxyapatite (PLA-cHAP) composite: preparation and surface topographical structuring with direct laser writing (DLW)

Edita Garskaite; Laurynas Alinauskas; Marian Drienovsky; Jozef Krajcovic; Roman Cicka; Marian Palcut; Linas Jonusauskas; Mangirdas Malinauskas; Zivile Stankeviciute; Aivaras Kareiva

doi:10.1039/c6ra11679e

arXiv · 1605.00777

Polylactic acid-nanocrystalline carbonated hydroxyapatite (PLA-cHAP) composite: preparation and surface topographical structuring with direct laser writing (DLW)

Edita Garskaite·Laurynas Alinauskas·Marian Drienovsky·Jozef Krajcovic·Roman Cicka·Marian Palcut·Linas Jonusauskas·Mangirdas Malinauskas·Zivile Stankeviciute·Aivaras Kareiva

View original source ↗Read source document ↗Export metadata ↓

Abstract

The fabrication of polylactic acid (PLA)-carbonated hydroxyapatite (cHAP) composite material from synthesised phase pure nano-cHAP and melted PLA by mechanical mixing at 220-235°C has been developed in this study. Topographical structuring of PLA-cHAP composite surfaces was performed by direct laser writing (DLW). Microstructured surfaces and the apatite distribution within the composite and formed grooves were evaluated by optical and scanning electron microscopies. The influence of the dopant concentration as well as the laser power and translation velocity on the composite surface morphology is discussed. The synthesis of carbonated hydroxyapatite (cHAP) nanocrystalline powders via wet chemistry approach from calcium acetate and diammonium hydrogen phosphate precursors together with crosslinking and complexing agents of polyethylene glycol, poly(vinyl alcohol) and triethanolamine is also reported. Thermal decomposition of the gels and formation of nanocrystalline cHAP were evaluated by thermal analysis, mass spectrometry and dilatometry measurements. The effect of organic additives on the formation and morphological features of cHAP was investigated. The phase purity and crystallinity of the carbonated apatite powders were evaluated by X-ray diffraction analysis and FT-IR spectroscopy.

Explore related subjects

physics.chem-ph cond-mat.mtrl-sci

Keep this discovery

Explore connections, maps & timelines

BibTeX RIS

Edita Garskaite, Laurynas Alinauskas, Marian Drienovsky, Jozef Krajcovic, Roman Cicka, Marian Palcut, Linas Jonusauskas, Mangirdas Malinauskas, Zivile Stankeviciute, Aivaras Kareiva. 2016-05-03. Polylactic acid-nanocrystalline carbonated hydroxyapatite (PLA-cHAP) composite: preparation and surface topographical structuring with direct laser writing (DLW). https://doi.org/10.1039/c6ra11679e

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Charge Transfer with a Spin. I: A Variational Constrained-CASSCF Framework for Investigating Charge Transfer in the Presence of Spin-Orbit Coupling

Charge transfer in open-shell molecular systems can involve a delicate interplay between charge localization, orbital relaxation, and spin-orbit coupling (SOC), particularly near ground-excited state crossings. Here, we introduce a very inexpensive variational framework for treating these effects in odd-electron systems by extending the electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to include SOC. Our method incorporates the SOC Hamiltonian directly into the variational orbital optimization through complex-valued spinor orbitals, allowing orbital and spin degrees of freedom to relax self-consistently while preserving the time-reversal symmetry of doublet states. The method achieves smooth potential energy surfaces and rapid self-consistent field (SCF) convergence; moreover, from physically small to artificially large SOC strengths, the calculation can be converged to very tight thresholds across the whole potential energy surface. While the results presented here are for systems with two charge centers, as shown in the appendix, the theory is quite general and can be adapted to either a system of $N$ charge centers or a metal-molecule surface with a continuum of states, so that charge transport (and not just charge transfer) can also be studied. The approach therefore provides a route towards ab initio studies of spin-dependent charge transfer and charge transport in molecular systems with nontrivial spin degrees of freedom.

physics.chem-ph↗

arXiv2026

Charge Transfer with a Spin. II: A Framework for Diabatization which Localizes Charge and Spin

We investigate a diabatization procedure that localizes charges (in real space) and localizes spins (in spin space) for open-shell systems that exhibit charge transfer in the presence of spin-orbit coupling. The procedure is applied to a two-state crossing between pairs of Kramers-restricted doublet states (which can also be considered effectively a four-state crossing). To generate the relevant diabatic states, we employ a two-step optimization over complex-unitary rotations that sequentially maximizes dipole and spin moments through iterative Jacobi sweeps; the resulting update rules are effectively equivalent to those of approximate joint diagonalization (AJD) applied to charge and spin. The method converges rapidly and yields smooth diabatic potential energy surfaces that preserve dipole and spin properties (e.g., a smoothly varying spin quantization axis) along the reaction coordinate while maintaining time-reversal symmetry.

physics.chem-ph↗

arXiv2026

Fixed-Dimensional Latent Flow for Generating Variable-Size 3D Molecules

Molecular size is coupled to composition, structure, and function, yet most 3D molecular generators require a predefined atom count. We introduce Equivariant-Free Transformer-Autoencoded Latent Flow Matching, a two-stage framework that samples a fixed-dimensional latent vector using flow matching and uses an autoregressive Transformer to determine molecular size, atom types, coordinates, and chemical attributes. Canonical atom ordering and rigid-pose alignment enable Transformers without equivariant layers, while decoded attributes guide bond reconstruction. On PCQM4Mv2, unconditional generation yields 87.9\% unique, novel molecules passing sanitization and PoseBusters checks, exceeding baselines with lower end-to-end training and sampling time and higher end-to-end throughput. Across ten target HOMO-LUMO gaps, internal ranking retains 30\% of screened candidates and increases the density functional theory-verified hit rate within 0.1 eV from 25.0\% to 52.4\%, while largely preserving novelty and diversity. These results demonstrate fixed-dimensional latent generation with autoregressive decoding as a practical approach to molecular design without prespecifying size.

physics.chem-ph↗