Progress and challenges in understanding of photoluminescence properties of carbon dots based on theoretical computations
Carbon dots (CDs), including graphene quantum dots, carbon nanodots, carbon quantum
dots, and carbonized polymer dots, belong to extensively studied nanomaterials with a very …
dots, and carbonized polymer dots, belong to extensively studied nanomaterials with a very …
Atomistic structure and anomalous heat capacity of low-density liquid carbon: Molecular dynamics study with machine learning potential
Liquid carbon remains the source of several unsolved questions related to its structure and
region of thermodynamic stability. Experiments demonstrate a drastic decrease in the …
region of thermodynamic stability. Experiments demonstrate a drastic decrease in the …
Develo** realistic molecular models of biochars
Biochars are widely studied porous materials with applications as economical alternatives to
traditional adsorbents, but a molecular-level understanding of their structures is hampered …
traditional adsorbents, but a molecular-level understanding of their structures is hampered …
Practical atomistic models of carbon fiber surfaces with tuneable topology and topography
The atomic-scale surface structure of carbon fiber is not well resolved. This information
would advance knowledge of structure-property relationships for carbon fiber in complex …
would advance knowledge of structure-property relationships for carbon fiber in complex …
Can force fields developed for carbon nanomaterials describe the isomerization energies of fullerenes?
We evaluate the performance of carbon force fields for 1811 C 60 PW6B95-D3/Def2-QZVP
isomerization energies. Several force fields (most notably the machine-learning GAP-20 …
isomerization energies. Several force fields (most notably the machine-learning GAP-20 …
Accuracy, transferability, and computational efficiency of interatomic potentials for simulations of carbon under extreme conditions
Large-scale atomistic molecular dynamics (MD) simulations provide an exceptional
opportunity to advance the fundamental understanding of carbon under extreme conditions …
opportunity to advance the fundamental understanding of carbon under extreme conditions …
Superior performance of the machine-learning GAP force field for fullerene structures
Carbon force fields are widely used for obtaining structural properties of carbon
nanomaterials. We evaluate the performance of a wide range of carbon force fields for …
nanomaterials. We evaluate the performance of a wide range of carbon force fields for …
Biochars at the molecular level. Part 2--Development of realistic molecular models of biochars
Biochars have been attracting renewed attention as economical and environmentally
friendly carbon sequestration materials with a diverse range of applications. However …
friendly carbon sequestration materials with a diverse range of applications. However …
Mechanism of graphitization from fragmental carbon to graphite film
A Chen, M Tan, N Qu, Y Liu, T Han, J Zhu… - Materials Today …, 2025 - Elsevier
Using micromolecular glucose as a carbon source is an effective method for preparing high-
performance graphite films. However, the microstructural evolution mechanism during this …
performance graphite films. However, the microstructural evolution mechanism during this …
Molecular dynamics simulation of the residual stresses within diamond-like carbon films on iron substrates
Diamond-like carbon (DLC) films are highly desirable for application in mechanical
engineering owing to their outstanding physicochemical properties. However, despite their …
engineering owing to their outstanding physicochemical properties. However, despite their …