1,035 research outputs found
Thermodynamics predicts how confinement modifies hard-sphere dynamics
We study how confining the equilibrium hard-sphere fluid to restrictive one-
and two-dimensional channels with smooth interacting walls modifies its
structure, dynamics, and entropy using molecular dynamics and transition-matrix
Monte Carlo simulations. Although confinement strongly affects local
structuring, the relationships between self-diffusivity, excess entropy, and
average fluid density are, to an excellent approximation, independent of
channel width or particle-wall interactions. Thus, thermodynamics can be used
to predict how confinement impacts dynamics.Comment: 4 pages, 4 figure
Impact of surface roughness on diffusion of confined fluids
Using event-driven molecular dynamics simulations, we quantify how the self
diffusivity of confined hard-sphere fluids depends on the nature of the
confining boundaries. We explore systems with featureless confining boundaries
that treat particle-boundary collisions in different ways and also various
types of physically (i.e., geometrically) rough boundaries. We show that, for
moderately dense fluids, the ratio of the self diffusivity of a rough wall
system to that of an appropriate smooth-wall reference system is a linear
function of the reciprocal wall separation, with the slope depending on the
nature of the roughness. We also discuss some simple practical ways to use this
information to predict confined hard-sphere fluid behavior in different
rough-wall systems
Composition and concentration anomalies for structure and dynamics of Gaussian-core mixtures
We report molecular dynamics simulation results for two-component fluid
mixtures of Gaussian-core particles, focusing on how tracer diffusivities and
static pair correlations depend on temperature, particle concentration, and
composition. At low particle concentrations, these systems behave like simple
atomic mixtures. However, for intermediate concentrations, the single-particle
dynamics of the two species largely decouple, giving rise to the following
anomalous trends. Increasing either the concentration of the fluid (at fixed
composition) or the mole fraction of the larger particles (at fixed particle
concentration) enhances the tracer diffusivity of the larger particles, but
decreases that of the smaller particles. In fact, at sufficiently high particle
concentrations, the larger particles exhibit higher mobility than the smaller
particles. Each of these dynamic behaviors is accompanied by a corresponding
structural trend that characterizes how either concentration or composition
affects the strength of the static pair correlations. Specifically, the dynamic
trends observed here are consistent with a single empirical scaling law that
relates an appropriately normalized tracer diffusivity to its pair-correlation
contribution to the excess entropy.Comment: 5 pages, 4 figure
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A randomized trial of a lab-embedded discourse intervention to improve research ethics.
We report a randomized trial of a research ethics training intervention designed to enhance ethics communication in university science and engineering laboratories, focusing specifically on authorship and data management. The intervention is a project-based research ethics curriculum that was designed to enhance the ability of science and engineering research laboratory members to engage in reason giving and interpersonal communication necessary for ethical practice. The randomized trial was fielded in active faculty-led laboratories at two US research-intensive institutions. Here, we show that laboratory members perceived improvements in the quality of discourse on research ethics within their laboratories and enhanced awareness of the relevance and reasons for that discourse for their work as measured by a survey administered over 4 mo after the intervention. This training represents a paradigm shift compared with more typical module-based or classroom ethics instruction that is divorced from the everyday workflow and practices within laboratories and is designed to cultivate a campus culture of ethical science and engineering research in the very work settings where laboratory members interact
Cofinement, entropy, and single-particle dynamics of equilibrium hard-sphere mixtures
We use discontinuous molecular dynamics and grand-canonical transition-matrix
Monte Carlo simulations to explore how confinement between parallel hard walls
modifies the relationships between packing fraction, self-diffusivity, partial
molar excess entropy, and total excess entropy for binary hard-sphere mixtures.
To accomplish this, we introduce an efficient algorithm to calculate partial
molar excess entropies from the transition-matrix Monte Carlo simulation data.
We find that the species-dependent self-diffusivities of confined fluids are
very similar to those of the bulk mixture if compared at the same,
appropriately defined, packing fraction up to intermediate values, but then
deviate negatively from the bulk behavior at higher packing fractions. On the
other hand, the relationships between self-diffusivity and partial molar excess
entropy (or total excess entropy) observed in the bulk fluid are preserved
under confinement even at relatively high packing fractions and for different
mixture compositions. This suggests that the partial molar excess entropy,
calculable from classical density functional theories of inhomogeneous fluids,
can be used to predict some of the nontrivial dynamical behaviors of fluid
mixtures in confined environments.Comment: submitted to JC
Generalized Rosenfeld scalings for tracer diffusivities in not-so-simple fluids: Mixtures and soft particles
Rosenfeld [Phys. Rev. A 15, 2545 (1977)] noticed that casting transport
coefficients of simple monatomic, equilibrium fluids in specific dimensionless
forms makes them approximately single-valued functions of excess entropy. This
has predictive value because, while the transport coefficients of dense fluids
are difficult to estimate from first principles, excess entropy can often be
accurately predicted from liquid-state theory. Here, we use molecular
simulations to investigate whether Rosenfeld's observation is a special case of
a more general scaling law relating mobility of particles in mixtures to excess
entropy. Specifically, we study tracer diffusivities, static structure, and
thermodynamic properties of a variety of one- and two-component model fluid
systems with either additive or non-additive interactions of the hard-sphere or
Gaussian-core form. The results of the simulations demonstrate that the effects
of mixture concentration and composition, particle-size asymmetry and
additivity, and strength of the interparticle interactions in these fluids are
consistent with an empirical scaling law relating the excess entropy to a new
dimensionless (generalized Rosenfeld) form of tracer diffusivity, which we
introduce here. The dimensionless form of the tracer diffusivity follows from
knowledge of the intermolecular potential and the transport / thermodynamic
behavior of fluids in the dilute limit. The generalized Rosenfeld scaling
requires less information, and provides more accurate predictions, than either
Enskog theory or scalings based on the pair-correlation contribution to the
excess entropy. As we show, however, it also suffers from some limitations,
especially for systems that exhibit significant decoupling of individual
component tracer diffusivities.Comment: 15 pages, 10 figure
Identifying the active ingredients of training interventions for healthcare professionals to promote and support increased levels of physical activity in adults with heart failure: a systematic review
Heart failure (HF) is characterised by breathlessness and fatigue that impacts negatively on patients’ intentions to prioritise physical activity (PA). Healthcare professionals (HCPs) experience challenges when motivating patients to increase PA. It is essential to develop an understanding of how to support HCPs to deliver PA interventions. We aimed to identify active ingredients of HCP training interventions to enable delivery of PA interventions to HF patients. Nine databases were searched. Data were extracted on study characteristics, active ingredients, outcomes, and fidelity measures. Data were synthesised narratively, and a promise analysis was conducted on intervention features. Ten RCTs, which reported a training intervention for HCPs were included (N = 22 HCPs: N = 1,414 HF patients). Two studies reported the use of theory to develop HCP training. Seven behaviour change techniques (BCTs) were identified across the 10 training interventions. The most ‘promising’ BCTs were ‘instruction on how to perform the behaviour’ and ‘problem solving’. Two studies reported that HCP training interventions had been formally evaluated. Fidelity domains including study design, monitoring and improving the delivery of treatment, intervention delivery, and provider training were infrequently reported. Future research should prioritise theory-informed development and robust evaluation of training interventions for HCPs to enable faithful and quality delivery of patient interventions
Adaptive dosing of anticancer drugs in neonates: facilitating evidence-based dosing regimens
PURPOSE: Selection of the most appropriate chemotherapy dosing regimens for neonates treated within the first weeks of life represents a significant clinical dilemma. Due to a lack of information relating to the clinical pharmacology of anticancer drugs in these challenging patients, current dosing guidelines are based on limited scientific rationale. In the current study, we investigate the utilisation of therapeutic drug monitoring approaches in neonates with localised hepatoblastoma, Wilms' tumour and stage 4S neuroblastoma, being treated with widely used anticancer drugs. METHODS: Plasma concentrations of cisplatin, vincristine, etoposide and carboplatin were quantified in two neonates being treated within the first 3 weeks of life and in a 32-week preterm infant treated at a gestational age of 40 weeks. Therapeutic drug monitoring was carried out where appropriate, based on the pharmacokinetic data obtained in conjunction with clinical response and toxicity. RESULTS: Treatment of a child aged 2 weeks with a recommended cisplatin dose reduction for weight to 1.8 mg/kg resulted in achievement of unbound cisplatin plasma concentrations of 0.01-0.08 µg/mL, markedly lower than exposures previously reported in infants and older children. A dose increase to 2.7 mg/kg was implemented, leading to the achievement of levels more in-line with those previously reported. This increased dose level was well tolerated over six courses of treatment, resulting in a good response to cisplatin monotherapy and the patient remains in remission at 3.5 years. In contrast, a 50 % vincristine dose reduction for weight in a 3-week-old neonate resulted in plasma concentrations comparable to levels observed in older children, leading to successful treatment and continued remission at 2 years. In a third patient, etoposide and carboplatin clearance values normalised to body weight were comparable to those reported in older children, resulting in comparatively lower exposures following reduced dosing. CONCLUSIONS: The current report provides unique data on the pharmacokinetics of several widely used anticancer drugs in neonates treated within the first few weeks of life. The provision of these data acts as a useful reference point to support future dosing decisions to be made by clinicians in the treatment of these challenging patients
Service user perspectives on social prescribing services for mental health in the UK: a systematic review
Aim: To thematically synthesise adult service users’ perspectives on how UK-based social prescribing services support them with their mental health management. Methods: Nine databases were systematically searched up to March 2022. Eligible studies were qualitative or mixed methods studies involving participants aged ⩾ 18 years accessing social prescribing services primarily for mental health reasons. Thematic synthesis was applied to qualitative data to create descriptive and analytical themes. Results: 51,965 articles were identified from electronic searches. Six studies were included in the review (n = 220 participants) with good methodological quality. Five studies utilised a link worker referral model, and one study a direct referral model. Modal reasons for referral were social isolation and/or loneliness (n = 4 studies). Two analytical themes were formulated from seven descriptive themes: (1) person-centred care was key to delivery and (2) creating an environment for personal change and development. Conclusions: This review provides a synthesis of the qualitative evidence on service users’ experiences of accessing and using social prescribing services to support their mental health management. Adherence to principles of person-centred care and addressing the holistic needs of service users (including devoting attention to the quality of the therapeutic environment) are important for design and delivery of social prescribing services. This will optimise service user satisfaction and other outcomes that matter to them. Keywords: systematic review, social prescribing, qualitative synthesis, mental health, public health, primary car
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